2-benzothiepine

C10H8S — CID 23288949

IUPAC2-benzothiepine
SMILESC1=CSC=c2ccccc2=C1
InChIInChI=1S/C10H8S/c1-2-5-10-8-11-7-3-6-9(10)4-1/h1-8H
InChIKeyZWXFCATYIQTJEX-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.47
Rot. Bonds

About 2-benzothiepine

2-benzothiepine (PubChem CID 23288949) has the molecular formula C10H8S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-benzothiepine.

Molecular Properties

Compound Name2-benzothiepine
PubChem CID23288949
Molecular FormulaC10H8S
Molecular Weight160.24 g/mol
Exact Mass160.03
IUPAC Name2-benzothiepine
SMILESC1=CSC=c2ccccc2=C1
InChIInChI=1S/C10H8S/c1-2-5-10-8-11-7-3-6-9(10)4-1/h1-8H
InChIKeyZWXFCATYIQTJEX-UHFFFAOYSA-N
XLogP1.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-benzothiepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzothiepine?
The IUPAC name of 2-benzothiepine (CID 23288949) is 2-benzothiepine.
What is the SMILES notation for 2-benzothiepine?
The canonical SMILES for 2-benzothiepine is C1=CSC=c2ccccc2=C1.
What is the InChIKey of 2-benzothiepine?
The InChIKey is ZWXFCATYIQTJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8S/c1-2-5-10-8-11-7-3-6-9(10)4-1/h1-8H.
What are the key properties of 2-benzothiepine?
2-benzothiepine has a molecular weight of 160.24 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzothiepine is sourced from PubChem (CID 23288949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).