6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one

C11H12FNOS — CID 115098386

IUPAC6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
SMILESCC1(C)CSc2cccc(F)c2NC1=O
InChIInChI=1S/C11H12FNOS/c1-11(2)6-15-8-5-3-4-7(12)9(8)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyBFLUUWZZDCXGRG-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.90
Rot. Bonds

About 6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one

6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one (PubChem CID 115098386) has the molecular formula C11H12FNOS and a molecular weight of 225.29 g/mol. Its IUPAC name is 6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
PubChem CID115098386
Molecular FormulaC11H12FNOS
Molecular Weight225.29 g/mol
Exact Mass225.06
IUPAC Name6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
SMILESCC1(C)CSc2cccc(F)c2NC1=O
InChIInChI=1S/C11H12FNOS/c1-11(2)6-15-8-5-3-4-7(12)9(8)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyBFLUUWZZDCXGRG-UHFFFAOYSA-N
XLogP2.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-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 6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one (CID 115098386) is 6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one is CC1(C)CSc2cccc(F)c2NC1=O.
What is the InChIKey of 6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is BFLUUWZZDCXGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNOS/c1-11(2)6-15-8-5-3-4-7(12)9(8)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one?
6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 225.29 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 115098386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).