4,1-benzothiazepine

C9H7NS — CID 23290975

IUPAC4,1-benzothiazepine
SMILESC1=CSC=c2ccccc2=N1
InChIInChI=1S/C9H7NS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-7H
InChIKeyIIFAAUCAJOOMJH-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.26
Rot. Bonds

About 4,1-benzothiazepine

4,1-benzothiazepine (PubChem CID 23290975) has the molecular formula C9H7NS and a molecular weight of 161.23 g/mol. Its IUPAC name is 4,1-benzothiazepine.

Molecular Properties

Compound Name4,1-benzothiazepine
PubChem CID23290975
Molecular FormulaC9H7NS
Molecular Weight161.23 g/mol
Exact Mass161.03
IUPAC Name4,1-benzothiazepine
SMILESC1=CSC=c2ccccc2=N1
InChIInChI=1S/C9H7NS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-7H
InChIKeyIIFAAUCAJOOMJH-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,1-benzothiazepine?
The IUPAC name of 4,1-benzothiazepine (CID 23290975) is 4,1-benzothiazepine.
What is the SMILES notation for 4,1-benzothiazepine?
The canonical SMILES for 4,1-benzothiazepine is C1=CSC=c2ccccc2=N1.
What is the InChIKey of 4,1-benzothiazepine?
The InChIKey is IIFAAUCAJOOMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-7H.
What are the key properties of 4,1-benzothiazepine?
4,1-benzothiazepine has a molecular weight of 161.23 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,1-benzothiazepine is sourced from PubChem (CID 23290975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).