1,4-benzothiazepine

C9H7NS — CID 22227744

IUPAC1,4-benzothiazepine
SMILESC1=CSc2ccccc2C=N1
InChIInChI=1S/C9H7NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7H
InChIKeyKYVHGCKMVJDCNV-UHFFFAOYSA-N
MW161.23 g/mol
LogP2.68
Rot. Bonds

About 1,4-benzothiazepine

1,4-benzothiazepine (PubChem CID 22227744) has the molecular formula C9H7NS and a molecular weight of 161.23 g/mol. Its IUPAC name is 1,4-benzothiazepine.

Molecular Properties

Compound Name1,4-benzothiazepine
PubChem CID22227744
Molecular FormulaC9H7NS
Molecular Weight161.23 g/mol
Exact Mass161.03
IUPAC Name1,4-benzothiazepine
SMILESC1=CSc2ccccc2C=N1
InChIInChI=1S/C9H7NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7H
InChIKeyKYVHGCKMVJDCNV-UHFFFAOYSA-N
XLogP2.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-benzothiazepine?
The IUPAC name of 1,4-benzothiazepine (CID 22227744) is 1,4-benzothiazepine.
What is the SMILES notation for 1,4-benzothiazepine?
The canonical SMILES for 1,4-benzothiazepine is C1=CSc2ccccc2C=N1.
What is the InChIKey of 1,4-benzothiazepine?
The InChIKey is KYVHGCKMVJDCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7H.
What are the key properties of 1,4-benzothiazepine?
1,4-benzothiazepine has a molecular weight of 161.23 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzothiazepine is sourced from PubChem (CID 22227744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).