3-Phenylthioindole

HCID 852489

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Basic information

CAS: 54491-43-9
Standard SMILES: c1ccc(Sc2c[nH]c3ccccc23)cc1
InChIKey: VHEGBLPHXSCODD-UHFFFAOYSA-N
Molecular formula: C14H11NS
Average molar mass: 225.31 g/mol
Monoisotopic mass: 225.06122053

Names & identifiers

Preferred name: 3-Phenylthioindole
IUPAC: 3-phenylsulfanyl-1H-indole
English name: 3-(phenylthio)-1H-Indole
Molecular formula: C14H11NS
Molecular weight: 225.31

Names & synonyms

54491-43-93-phenylthioindoleDTXSID10357370RefChem:281863DTXCID703084293-(Phenylthio)-1H-indole3-phenylsulfanyl-1H-indoleTubulin polymerization-IN-741H-Indole, 3-(phenylthio)-3-(PHENYLSULFANYL)-1H-INDOLE3-(phenylthio)indoleSCHEMBL597017

Show more names

3-(benzenethioyl)-1H-indole

1H-indol-3-yl phenyl sulfideCHEMBL222228orb2945796SCHEMBL4068600SCHEMBL28436560VHEGBLPHXSCODD-UHFFFAOYSA-NHY-W874392NCGC00034216-02

Database identifiers

CAS: 54491-43-9
PubChem CID: 852489
DTXSID: DTXSID10357370
ChEMBL: CHEMBL222228
Nikkaji: J469.393K

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 225

Physicochemical properties

Melting point: 149 · 149-151 °C
Boiling point: 423.5 · 423.5±18.0 °C(Predicted)
Density: 1.26 · 1.26±0.1 g/cm3(Predicted)
pka: 16.02 · 16.02±0.30(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

UsesTubulin polymerization-IN-74 (compound 11) is a Tubulin polymerization inhibitor, with IC50 of 15 μM. Tubulin polymerization-IN-74 can be used in anticancer research[1].