3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione

C13H8ClNS2 — CID 827106

IUPAC3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione
SMILESS=C1Nc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C13H8ClNS2/c14-8-5-6-12-10(7-8)15-13(16)9-3-1-2-4-11(9)17-12/h1-7H,(H,15,16)
InChIKeyMKJFCRPHEMVJAD-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.59
Rot. Bonds

About 3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione

3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione (PubChem CID 827106) has the molecular formula C13H8ClNS2 and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione.

Molecular Properties

Compound Name3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione
PubChem CID827106
Molecular FormulaC13H8ClNS2
Molecular Weight277.80 g/mol
Exact Mass276.98
IUPAC Name3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione
SMILESS=C1Nc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C13H8ClNS2/c14-8-5-6-12-10(7-8)15-13(16)9-3-1-2-4-11(9)17-12/h1-7H,(H,15,16)
InChIKeyMKJFCRPHEMVJAD-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione 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 3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione?
The IUPAC name of 3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione (CID 827106) is 3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione.
What is the SMILES notation for 3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione?
The canonical SMILES for 3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione is S=C1Nc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of 3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione?
The InChIKey is MKJFCRPHEMVJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNS2/c14-8-5-6-12-10(7-8)15-13(16)9-3-1-2-4-11(9)17-12/h1-7H,(H,15,16).
What are the key properties of 3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione?
3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione has a molecular weight of 277.80 g/mol, XLogP of 4.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5H-benzo[b][1,4]benzothiazepine-6-thione is sourced from PubChem (CID 827106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).