7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione

C9H8ClNS2 — CID 2767694

IUPAC7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
SMILESS=C1CCSc2ccc(Cl)cc2N1
InChIInChI=1S/C9H8ClNS2/c10-6-1-2-8-7(5-6)11-9(12)3-4-13-8/h1-2,5H,3-4H2,(H,11,12)
InChIKeyJOUFDADZNMTYPZ-UHFFFAOYSA-N
MW229.76 g/mol
LogP3.58
Rot. Bonds

About 7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione

7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione (PubChem CID 2767694) has the molecular formula C9H8ClNS2 and a molecular weight of 229.76 g/mol. Its IUPAC name is 7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione.

Molecular Properties

Compound Name7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
PubChem CID2767694
Molecular FormulaC9H8ClNS2
Molecular Weight229.76 g/mol
Exact Mass228.98
IUPAC Name7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione
SMILESS=C1CCSc2ccc(Cl)cc2N1
InChIInChI=1S/C9H8ClNS2/c10-6-1-2-8-7(5-6)11-9(12)3-4-13-8/h1-2,5H,3-4H2,(H,11,12)
InChIKeyJOUFDADZNMTYPZ-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.76
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
The IUPAC name of 7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione (CID 2767694) is 7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione.
What is the SMILES notation for 7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
The canonical SMILES for 7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione is S=C1CCSc2ccc(Cl)cc2N1.
What is the InChIKey of 7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
The InChIKey is JOUFDADZNMTYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNS2/c10-6-1-2-8-7(5-6)11-9(12)3-4-13-8/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione?
7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione has a molecular weight of 229.76 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,5-dihydro-2H-1,5-benzothiazepine-4-thione is sourced from PubChem (CID 2767694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).