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

C10H8F2OS — CID 82887733

IUPAC7,9-difluoro-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESO=C1CCSCc2c(F)cc(F)cc21
InChIInChI=1S/C10H8F2OS/c11-6-3-7-8(9(12)4-6)5-14-2-1-10(7)13/h3-4H,1-2,5H2
InChIKeyLXRQMSFQAONPQF-UHFFFAOYSA-N
MW214.24 g/mol
LogP2.78
Rot. Bonds

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

7,9-difluoro-3,4-dihydro-1H-2-benzothiepin-5-one (PubChem CID 82887733) has the molecular formula C10H8F2OS and a molecular weight of 214.24 g/mol. Its IUPAC name is 7,9-difluoro-3,4-dihydro-1H-2-benzothiepin-5-one.

Molecular Properties

Compound Name7,9-difluoro-3,4-dihydro-1H-2-benzothiepin-5-one
PubChem CID82887733
Molecular FormulaC10H8F2OS
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name7,9-difluoro-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESO=C1CCSCc2c(F)cc(F)cc21
InChIInChI=1S/C10H8F2OS/c11-6-3-7-8(9(12)4-6)5-14-2-1-10(7)13/h3-4H,1-2,5H2
InChIKeyLXRQMSFQAONPQF-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7,9-difluoro-3,4-dihydro-2H-1-benzothiepin-5-one
CID 43345501
8-bromo-6-fluoro-2,3-dihydrothiochromen-4-one
CID 119084628
(5S)-7,9-difluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82887546
2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 19699282
9-methoxy-3,4-dihydro-1H-2-benzothiepin-5-one
CID 82886840
4,6-difluoro-3H-2-benzofuran-1-one
CID 56647209
7-ethyl-5-fluoro-3,4-dihydro-2H-naphthalen-1-one
CID 68574570
3-[(3-fluorophenyl)methylidene]thian-4-one
CID 131874625
2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one
CID 167494495
6-amino-8-fluoro-2,3-dihydrothiochromen-4-one
CID 82399035
4-bromo-6-fluoro-5-sulfanyl-2,3-dihydroinden-1-one
CID 143203211
6,8-difluoro-2-methyl-2,3-dihydrothiochromen-4-one
CID 43536467

Frequently Asked Questions

What is the IUPAC name of 7,9-difluoro-3,4-dihydro-1H-2-benzothiepin-5-one?
The IUPAC name of 7,9-difluoro-3,4-dihydro-1H-2-benzothiepin-5-one (CID 82887733) is 7,9-difluoro-3,4-dihydro-1H-2-benzothiepin-5-one.
What is the SMILES notation for 7,9-difluoro-3,4-dihydro-1H-2-benzothiepin-5-one?
The canonical SMILES for 7,9-difluoro-3,4-dihydro-1H-2-benzothiepin-5-one is O=C1CCSCc2c(F)cc(F)cc21.
What is the InChIKey of 7,9-difluoro-3,4-dihydro-1H-2-benzothiepin-5-one?
The InChIKey is LXRQMSFQAONPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2OS/c11-6-3-7-8(9(12)4-6)5-14-2-1-10(7)13/h3-4H,1-2,5H2.
What are the key properties of 7,9-difluoro-3,4-dihydro-1H-2-benzothiepin-5-one?
7,9-difluoro-3,4-dihydro-1H-2-benzothiepin-5-one has a molecular weight of 214.24 g/mol, XLogP of 2.78, 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-1H-2-benzothiepin-5-one is sourced from PubChem (CID 82887733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).