7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one

C10H8F2OS — CID 43345501

IUPAC7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESO=C1CCCSc2c(F)cc(F)cc21
InChIInChI=1S/C10H8F2OS/c11-6-4-7-9(13)2-1-3-14-10(7)8(12)5-6/h4-5H,1-3H2
InChIKeyLYRNWJRHIYHPKR-UHFFFAOYSA-N
MW214.24 g/mol
LogP3.03
Rot. Bonds

About 7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one

7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one (PubChem CID 43345501) has the molecular formula C10H8F2OS and a molecular weight of 214.24 g/mol. Its IUPAC name is 7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one.

Molecular Properties

Compound Name7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one
PubChem CID43345501
Molecular FormulaC10H8F2OS
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one
SMILESO=C1CCCSc2c(F)cc(F)cc21
InChIInChI=1S/C10H8F2OS/c11-6-4-7-9(13)2-1-3-14-10(7)8(12)5-6/h4-5H,1-3H2
InChIKeyLYRNWJRHIYHPKR-UHFFFAOYSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-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 7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one?
The IUPAC name of 7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one (CID 43345501) is 7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one.
What is the SMILES notation for 7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one?
The canonical SMILES for 7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one is O=C1CCCSc2c(F)cc(F)cc21.
What is the InChIKey of 7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one?
The InChIKey is LYRNWJRHIYHPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2OS/c11-6-4-7-9(13)2-1-3-14-10(7)8(12)5-6/h4-5H,1-3H2.
What are the key properties of 7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one?
7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one has a molecular weight of 214.24 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one is sourced from PubChem (CID 43345501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).