2,3,4,5-tetrahydro-1-benzothiepine

C10H12S — CID 596328

IUPAC2,3,4,5-tetrahydro-1-benzothiepine
SMILESc1ccc2c(c1)CCCCS2
InChIInChI=1S/C10H12S/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,5,7H,3-4,6,8H2
InChIKeyKZPHSSFCYARZCD-UHFFFAOYSA-N
MW164.27 g/mol
LogP3.12
Rot. Bonds

About 2,3,4,5-tetrahydro-1-benzothiepine

2,3,4,5-tetrahydro-1-benzothiepine (PubChem CID 596328) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1-benzothiepine.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1-benzothiepine
PubChem CID596328
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name2,3,4,5-tetrahydro-1-benzothiepine
SMILESc1ccc2c(c1)CCCCS2
InChIInChI=1S/C10H12S/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,5,7H,3-4,6,8H2
InChIKeyKZPHSSFCYARZCD-UHFFFAOYSA-N
XLogP3.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,3,4,5-tetrahydro-1-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 2,3,4,5-tetrahydro-1-benzothiepine?
The IUPAC name of 2,3,4,5-tetrahydro-1-benzothiepine (CID 596328) is 2,3,4,5-tetrahydro-1-benzothiepine.
What is the SMILES notation for 2,3,4,5-tetrahydro-1-benzothiepine?
The canonical SMILES for 2,3,4,5-tetrahydro-1-benzothiepine is c1ccc2c(c1)CCCCS2.
What is the InChIKey of 2,3,4,5-tetrahydro-1-benzothiepine?
The InChIKey is KZPHSSFCYARZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,5,7H,3-4,6,8H2.
What are the key properties of 2,3,4,5-tetrahydro-1-benzothiepine?
2,3,4,5-tetrahydro-1-benzothiepine has a molecular weight of 164.27 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1-benzothiepine is sourced from PubChem (CID 596328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).