1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one

C10H8F3NOS — CID 154229666

IUPAC1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one
SMILESO=C1CSCc2ccccc2N1C(F)(F)F
InChIInChI=1S/C10H8F3NOS/c11-10(12,13)14-8-4-2-1-3-7(8)5-16-6-9(14)15/h1-4H,5-6H2
InChIKeyWHAJDWICDFEVLZ-UHFFFAOYSA-N
MW247.24 g/mol
LogP2.79
Rot. Bonds

About 1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one

1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one (PubChem CID 154229666) has the molecular formula C10H8F3NOS and a molecular weight of 247.24 g/mol. Its IUPAC name is 1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one.

Molecular Properties

Compound Name1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one
PubChem CID154229666
Molecular FormulaC10H8F3NOS
Molecular Weight247.24 g/mol
Exact Mass247.03
IUPAC Name1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one
SMILESO=C1CSCc2ccccc2N1C(F)(F)F
InChIInChI=1S/C10H8F3NOS/c11-10(12,13)14-8-4-2-1-3-7(8)5-16-6-9(14)15/h1-4H,5-6H2
InChIKeyWHAJDWICDFEVLZ-UHFFFAOYSA-N
XLogP2.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one 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 1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one?
The IUPAC name of 1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one (CID 154229666) is 1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one.
What is the SMILES notation for 1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one?
The canonical SMILES for 1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one is O=C1CSCc2ccccc2N1C(F)(F)F.
What is the InChIKey of 1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one?
The InChIKey is WHAJDWICDFEVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NOS/c11-10(12,13)14-8-4-2-1-3-7(8)5-16-6-9(14)15/h1-4H,5-6H2.
What are the key properties of 1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one?
1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one has a molecular weight of 247.24 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-5H-4,1-benzothiazepin-2-one is sourced from PubChem (CID 154229666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).