1-(Benzylsulfanyl)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol--hydrogen chloride (1/2)

CAS Number: 26987-97-3

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CC[C@@H]1[C@@H](C[C@H]2N(CC(CSCc3ccccc3)O)CCc(cc3OC)c2cc3OC)C[C@@H](c(cc2OC)c(CC3)cc2OC)N3C1.Cl.Cl

Molecule Information

Mutagenic: none Tumorigenic: high Irritant: high

Formula

HCl.HCl.C39H52N2O5S

Molecular Weight

660.917

Drug-likeness

4.515

CAS

26987-97-3

InChI key

BJTSKFIJAVNFRC-LQKFQBRGSA-N

SMILES

CC[C@@H]1[C@@H](C[C@H]2N(CC(CSCc3ccccc3)O)CCc(cc3OC)c2cc3OC)C[C@@H](c(cc2OC)c(CC3)cc2OC)N3C1.Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

high

Handling Watch

Irritant: high | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	26987-97-3
Molecule Name	1-(Benzylsulfanyl)-3-(6',7',10,11-tetramethoxyemetan-2'-yl)propan-2-ol--hydrogen chloride (1/2)
Molecular Formula	HCl.HCl.C39H52N2O5S
SMILES	CC[C@@H]1[C@@H](C[C@H]2N(CC(CSCc3ccccc3)O)CCc(cc3OC)c2cc3OC)C[C@@H](c(cc2OC)c(CC3)cc2OC)N3C1.Cl.Cl
InChI	InChI=1S/C39H52N2O5S.2ClH/c1-6-27-22-40-14-12-28-18-36(43-2)38(45-4)20-32(28)34(40)16-30(27)17-35-33-21-39(46-5)37(44-3)19-29(33)13-15-41(35)23-31(42)25-47-24-26-10-8-7-9-11-26;;/h7-11,18-21,27,30-31,34-35,42H,6,12-17,22-25H2,1-5H3;2*1H/t27-,30+,31?,34+,3
InChI Key	BJTSKFIJAVNFRC-LQKFQBRGSA-N
CanonicalSyTyLFy	26e997d4cee3ac41
TotalMolweight	733.839
Molecular Weight	660.917
MonoisotopicMass	660.359693
CLogP	6.6347
CLogS	-5.831
H Acceptors	7
H Donors	1
TotalSurfaceArea	511.88
Relative PSA	0.15177
PolarSurfaceArea	88.93
Drug-likeness	4.515
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Shape Index	0.44681
Molecula Flexibility	0.41952
Molecular Complexity	0.9705
Fragments	3
Non HAtoms	47
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	5
Rotatable Bond	13
Rings Closures	6
Small Rings	6
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	29
Symmetricatoms	2
Amines	2
AlkylAmines	2
BasicNitrogens	2
StereoCon	unknown chirality

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473	ChemrytIQ
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ