7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one

C7H12FNOS — CID 68523967

IUPAC7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one
SMILESCC1(CF)CC(=O)NCCS1
InChIInChI=1S/C7H12FNOS/c1-7(5-8)4-6(10)9-2-3-11-7/h2-5H2,1H3,(H,9,10)
InChIKeyODWWRZMOJFCXCR-UHFFFAOYSA-N
MW177.24 g/mol
LogP0.97
Rot. Bonds1

About 7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one

7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one (PubChem CID 68523967) has the molecular formula C7H12FNOS and a molecular weight of 177.24 g/mol. Its IUPAC name is 7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one.

Molecular Properties

Compound Name7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one
PubChem CID68523967
Molecular FormulaC7H12FNOS
Molecular Weight177.24 g/mol
Exact Mass177.06
IUPAC Name7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one
SMILESCC1(CF)CC(=O)NCCS1
InChIInChI=1S/C7H12FNOS/c1-7(5-8)4-6(10)9-2-3-11-7/h2-5H2,1H3,(H,9,10)
InChIKeyODWWRZMOJFCXCR-UHFFFAOYSA-N
XLogP0.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-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 7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one?
The IUPAC name of 7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one (CID 68523967) is 7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one.
What is the SMILES notation for 7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one?
The canonical SMILES for 7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one is CC1(CF)CC(=O)NCCS1.
What is the InChIKey of 7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one?
The InChIKey is ODWWRZMOJFCXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNOS/c1-7(5-8)4-6(10)9-2-3-11-7/h2-5H2,1H3,(H,9,10).
What are the key properties of 7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one?
7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one has a molecular weight of 177.24 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(fluoromethyl)-7-methyl-1,4-thiazepan-5-one is sourced from PubChem (CID 68523967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).