1-methylsulfanyl-2-benzazepine

Name: 1-methylsulfanyl-2-benzazepine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₁₁NS — CID 155490173

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

IUPAC1-methylsulfanyl-2H-2-benzazepine

SMILESCSC1=c2ccccc2=CC=CN1

InChIInChI=1S/C11H11NS/c1-13-11-10-7-3-2-5-9(10)6-4-8-12-11/h2-8,12H,1H3

InChIKeyPURWTWLNQXWRIH-UHFFFAOYSA-N

MW189.28 g/mol

LogP1.01

Rot. Bonds1

About 1-methylsulfanyl-2-benzazepine

1-methylsulfanyl-2-benzazepine (PubChem CID 155490173) has the molecular formula C₁₁H₁₁NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-methylsulfanyl-2H-2-benzazepine.

Molecular Properties

Compound Name	1-methylsulfanyl-2-benzazepine
PubChem CID	155490173
Molecular Formula	C₁₁H₁₁NS
Molecular Weight	189.28 g/mol
Exact Mass	189.06
IUPAC Name	1-methylsulfanyl-2H-2-benzazepine
SMILES	CSC1=c2ccccc2=CC=CN1
InChI	InChI=1S/C11H11NS/c1-13-11-10-7-3-2-5-9(10)6-4-8-12-11/h2-8,12H,1H3
InChIKey	PURWTWLNQXWRIH-UHFFFAOYSA-N
XLogP	1.01
TPSA	12.03 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	189.28
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-2-benzazepine?

The IUPAC name of 1-methylsulfanyl-2-benzazepine (CID 155490173) is 1-methylsulfanyl-2H-2-benzazepine.

What is the SMILES notation for 1-methylsulfanyl-2-benzazepine?

The canonical SMILES for 1-methylsulfanyl-2-benzazepine is CSC1=c2ccccc2=CC=CN1.

What is the InChIKey of 1-methylsulfanyl-2-benzazepine?

The InChIKey is PURWTWLNQXWRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-13-11-10-7-3-2-5-9(10)6-4-8-12-11/h2-8,12H,1H3.

What are the key properties of 1-methylsulfanyl-2-benzazepine?

1-methylsulfanyl-2-benzazepine has a molecular weight of 189.28 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylsulfanyl-2-benzazepine is sourced from PubChem (CID 155490173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155490173 — identifiers, structure, computed properties (public domain)

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