2,1-benzothiazepine

C9H7NS — CID 152751532

IUPAC2,1-benzothiazepine
SMILESC1=CSN=c2ccccc2=C1
InChIInChI=1S/C9H7NS/c1-2-6-9-8(4-1)5-3-7-11-10-9/h1-7H
InChIKeyZUPWUWRIJPPASD-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.26
Rot. Bonds

About 2,1-benzothiazepine

2,1-benzothiazepine (PubChem CID 152751532) has the molecular formula C9H7NS and a molecular weight of 161.23 g/mol. Its IUPAC name is 2,1-benzothiazepine.

Molecular Properties

Compound Name2,1-benzothiazepine
PubChem CID152751532
Molecular FormulaC9H7NS
Molecular Weight161.23 g/mol
Exact Mass161.03
IUPAC Name2,1-benzothiazepine
SMILESC1=CSN=c2ccccc2=C1
InChIInChI=1S/C9H7NS/c1-2-6-9-8(4-1)5-3-7-11-10-9/h1-7H
InChIKeyZUPWUWRIJPPASD-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,1-benzothiazepine?
The IUPAC name of 2,1-benzothiazepine (CID 152751532) is 2,1-benzothiazepine.
What is the SMILES notation for 2,1-benzothiazepine?
The canonical SMILES for 2,1-benzothiazepine is C1=CSN=c2ccccc2=C1.
What is the InChIKey of 2,1-benzothiazepine?
The InChIKey is ZUPWUWRIJPPASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS/c1-2-6-9-8(4-1)5-3-7-11-10-9/h1-7H.
What are the key properties of 2,1-benzothiazepine?
2,1-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 2,1-benzothiazepine is sourced from PubChem (CID 152751532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).