6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one

C11H10F2OS — CID 82888321

IUPAC6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCC1CC(=O)c2c(F)ccc(F)c2CS1
InChIInChI=1S/C11H10F2OS/c1-6-4-10(14)11-7(5-15-6)8(12)2-3-9(11)13/h2-3,6H,4-5H2,1H3
InChIKeyOHFCVXZWSYQVNR-UHFFFAOYSA-N
MW228.26 g/mol
LogP3.17
Rot. Bonds

About 6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one

6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one (PubChem CID 82888321) has the molecular formula C11H10F2OS and a molecular weight of 228.26 g/mol. Its IUPAC name is 6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one.

Molecular Properties

Compound Name6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
PubChem CID82888321
Molecular FormulaC11H10F2OS
Molecular Weight228.26 g/mol
Exact Mass228.04
IUPAC Name6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCC1CC(=O)c2c(F)ccc(F)c2CS1
InChIInChI=1S/C11H10F2OS/c1-6-4-10(14)11-7(5-15-6)8(12)2-3-9(11)13/h2-3,6H,4-5H2,1H3
InChIKeyOHFCVXZWSYQVNR-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isothiochromanone
CID 78150
2-(Methylsulfanyl)-1-phenylethan-1-one
CID 220651
2-Ethylsulfanylnaphthalene-1,4-dione
CID 241362
2-(Ethylsulfanyl)-3-methylnaphthalene-1,4-dione
CID 259836
1,4-Naphthoquinone, 2-(butylthio)-
CID 288315
2-(Propylsulfanyl)naphthalene-1,4-dione
CID 18364603
2-(Pentylsulfanyl)naphthalene-1,4-dione
CID 71324516
Dimethylphenacylsulfonium Tetrafluoroborate
CID 2737123
1,2,4,5-Tetrahydro-3-benzothiepin-1-one
CID 260145
1,4-Naphthalenedione, 2-methyl-3-[(1-methylethyl)thio]-
CID 4343361
2-Ethylsulfanylcarbothioylsulfanyl-1-(2-methylphenyl)ethanone
CID 44427345
2-(Butylsulfanyl)-3-methylnaphthalene-1,4-dione
CID 10083974

Frequently Asked Questions

What is the IUPAC name of 6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The IUPAC name of 6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one (CID 82888321) is 6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one.
What is the SMILES notation for 6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The canonical SMILES for 6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one is CC1CC(=O)c2c(F)ccc(F)c2CS1.
What is the InChIKey of 6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The InChIKey is OHFCVXZWSYQVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2OS/c1-6-4-10(14)11-7(5-15-6)8(12)2-3-9(11)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one has a molecular weight of 228.26 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one is sourced from PubChem (CID 82888321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).