1-Benzyl-3-phenylsulfanylindole

Name: 1-Benzyl-3-phenylsulfanylindole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₁₇NS — CID 91213212

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-benzyl-3-phenylsulfanylindole

SMILESc1ccc(Cn2cc(Sc3ccccc3)c3ccccc32)cc1

InChIInChI=1S/C21H17NS/c1-3-9-17(10-4-1)15-22-16-21(19-13-7-8-14-20(19)22)23-18-11-5-2-6-12-18/h1-14,16H,15H2

InChIKeyJFFWNCNBEZEMSH-UHFFFAOYSA-N

MW315.44 g/mol

LogP5.84

Rot. Bonds4

About 1-Benzyl-3-phenylsulfanylindole

1-Benzyl-3-phenylsulfanylindole (PubChem CID 91213212) has the molecular formula C₂₁H₁₇NS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-benzyl-3-phenylsulfanylindole.

Molecular Properties

Compound Name	1-Benzyl-3-phenylsulfanylindole
PubChem CID	91213212
Molecular Formula	C₂₁H₁₇NS
Molecular Weight	315.44 g/mol
Exact Mass	315.11
IUPAC Name	1-benzyl-3-phenylsulfanylindole
SMILES	c1ccc(Cn2cc(Sc3ccccc3)c3ccccc32)cc1
InChI	InChI=1S/C21H17NS/c1-3-9-17(10-4-1)15-22-16-21(19-13-7-8-14-20(19)22)23-18-11-5-2-6-12-18/h1-14,16H,15H2
InChIKey	JFFWNCNBEZEMSH-UHFFFAOYSA-N
XLogP	5.84
TPSA	4.93 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	315.44
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-Benzyl-3-phenylsulfanylindole?

The IUPAC name of 1-Benzyl-3-phenylsulfanylindole (CID 91213212) is 1-benzyl-3-phenylsulfanylindole.

What is the SMILES notation for 1-Benzyl-3-phenylsulfanylindole?

The canonical SMILES for 1-Benzyl-3-phenylsulfanylindole is c1ccc(Cn2cc(Sc3ccccc3)c3ccccc32)cc1.

What is the InChIKey of 1-Benzyl-3-phenylsulfanylindole?

The InChIKey is JFFWNCNBEZEMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NS/c1-3-9-17(10-4-1)15-22-16-21(19-13-7-8-14-20(19)22)23-18-11-5-2-6-12-18/h1-14,16H,15H2.

What are the key properties of 1-Benzyl-3-phenylsulfanylindole?

1-Benzyl-3-phenylsulfanylindole has a molecular weight of 315.44 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-Benzyl-3-phenylsulfanylindole is sourced from PubChem (CID 91213212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 91213212 — identifiers, structure, computed properties (public domain)

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