1,1-Bis(ethylsulfanyl)-2,3-dihydro-1H-indene

CAS Number: 100020-34-6
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CCSC(CC1)(c2c1cccc2)SCC
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C13H18S2
Molecular Weight
238.418
Drug-likeness
-0.23079
CAS
100020-34-6
InChI key
XPEIOPKQGJYXCW-UHFFFAOYSA-N
SMILES
CCSC(CC1)(c2c1cccc2)SCC
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100020-34-6
Molecule Name 1,1-Bis(ethylsulfanyl)-2,3-dihydro-1H-indene
Molecular Formula C13H18S2
SMILES CCSC(CC1)(c2c1cccc2)SCC
InChI InChI=1S/C13H18S2/c1-3-14-13(15-4-2)10-9-11-7-5-6-8-12(11)13/h5-8H,3-4,9-10H2,1-2H3
InChI Key XPEIOPKQGJYXCW-UHFFFAOYSA-N
CanonicalSyTyLFy 15e94e281ca887d1
TotalMolweight 238.418
Molecular Weight 238.418
MonoisotopicMass 238.08499
CLogP 4.0446
CLogS -4.092
TotalSurfaceArea 184.71
Relative PSA 0.18938
PolarSurfaceArea 50.6
Drug-likeness -0.23079
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.53333
Molecula Flexibility 0.39149
Molecular Complexity 0.75402
Fragments 1
Non HAtoms 15
NonCHAtoms 2
Electronegative Atoms 2
Rotatable Bond 4
Rings Closures 2
Small Rings 2
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 9
Symmetricatoms 3

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