9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

C10H12FNS — CID 115098272

IUPAC9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESCC1CNc2cccc(F)c2SC1
InChIInChI=1S/C10H12FNS/c1-7-5-12-9-4-2-3-8(11)10(9)13-6-7/h2-4,7,12H,5-6H2,1H3
InChIKeyYWHSPDOQHGJXDF-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.98
Rot. Bonds

About 9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine (PubChem CID 115098272) has the molecular formula C10H12FNS and a molecular weight of 197.28 g/mol. Its IUPAC name is 9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine.

Molecular Properties

Compound Name9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
PubChem CID115098272
Molecular FormulaC10H12FNS
Molecular Weight197.28 g/mol
Exact Mass197.07
IUPAC Name9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESCC1CNc2cccc(F)c2SC1
InChIInChI=1S/C10H12FNS/c1-7-5-12-9-4-2-3-8(11)10(9)13-6-7/h2-4,7,12H,5-6H2,1H3
InChIKeyYWHSPDOQHGJXDF-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine 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 9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The IUPAC name of 9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine (CID 115098272) is 9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine.
What is the SMILES notation for 9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The canonical SMILES for 9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine is CC1CNc2cccc(F)c2SC1.
What is the InChIKey of 9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The InChIKey is YWHSPDOQHGJXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNS/c1-7-5-12-9-4-2-3-8(11)10(9)13-6-7/h2-4,7,12H,5-6H2,1H3.
What are the key properties of 9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine has a molecular weight of 197.28 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine is sourced from PubChem (CID 115098272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).