3-Methyl-2-{[(prop-2-yn-1-yl)oxy]methyl}-1,3-benzothiazol-3-ium iodide

CAS Number: 64225-39-4

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C[n+]1c(COCC#C)sc2c1cccc2.[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

I.C12H12NOS

Molecular Weight

218.299

Drug-likeness

-2.2075

CAS

64225-39-4

InChI key

UAUANASXMQVSIE-UHFFFAOYSA-M

SMILES

C[n+]1c(COCC#C)sc2c1cccc2.[I-]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	64225-39-4
Molecule Name	3-Methyl-2-{[(prop-2-yn-1-yl)oxy]methyl}-1,3-benzothiazol-3-ium iodide
Molecular Formula	I.C12H12NOS
SMILES	C[n+]1c(COCC#C)sc2c1cccc2.[I-]
InChI	InChI=1S/C12H12NOS.HI/c1-3-8-14-9-12-13(2)10-6-4-5-7-11(10)15-12;/h1,4-7H,8-9H2,2H3;1H/q+1;/p-1
InChI Key	UAUANASXMQVSIE-UHFFFAOYSA-M
CanonicalSyTyLFy	91edafe262e32e16
TotalMolweight	345.199
Molecular Weight	218.299
MonoisotopicMass	218.063959
CLogP	-2.399
CLogS	-2.179
H Acceptors	2
TotalSurfaceArea	174.69
Relative PSA	0.18959
PolarSurfaceArea	41.35
Drug-likeness	-2.2075
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	tert. immonium
Shape Index	0.66667
Molecula Flexibility	0.35156
Molecular Complexity	0.73028
Fragments	2
Non HAtoms	15
NonCHAtoms	3
Electronegative Atoms	3
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	9
Sp3Atoms	4
Aromatic Nitrogens	1

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
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1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
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1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
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