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

C12H13FO2S — CID 82886195

IUPAC6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCOc1ccc(F)c2c1CSC(C)CC2=O
InChIInChI=1S/C12H13FO2S/c1-7-5-10(14)12-8(6-16-7)11(15-2)4-3-9(12)13/h3-4,7H,5-6H2,1-2H3
InChIKeyCAMKKLGJNSDHNC-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.04
Rot. Bonds1

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

6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one (PubChem CID 82886195) has the molecular formula C12H13FO2S and a molecular weight of 240.30 g/mol. Its IUPAC name is 6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one.

Molecular Properties

Compound Name6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
PubChem CID82886195
Molecular FormulaC12H13FO2S
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC Name6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCOc1ccc(F)c2c1CSC(C)CC2=O
InChIInChI=1S/C12H13FO2S/c1-7-5-10(14)12-8(6-16-7)11(15-2)4-3-9(12)13/h3-4,7H,5-6H2,1-2H3
InChIKeyCAMKKLGJNSDHNC-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,9-difluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
CID 82888321
5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one
CID 82888216
7-fluoro-4-methoxy-2,3-dihydroinden-1-one
CID 53486405
6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888350
9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
CID 82887735
9-methoxy-3,6-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885989
6,9-dimethoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82885990
7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one
CID 17467094
9-methoxy-N,3,6-trimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82889134
(5S)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 105376420
8-fluoro-5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbonitrile
CID 54411870
6-fluoro-9-methoxy-N-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82887565

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The IUPAC name of 6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one (CID 82886195) is 6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one.
What is the SMILES notation for 6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The canonical SMILES for 6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one is COc1ccc(F)c2c1CSC(C)CC2=O.
What is the InChIKey of 6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The InChIKey is CAMKKLGJNSDHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2S/c1-7-5-10(14)12-8(6-16-7)11(15-2)4-3-9(12)13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one has a molecular weight of 240.30 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one is sourced from PubChem (CID 82886195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).