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

C11H11FOS — CID 82887735

IUPAC9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCC1CC(=O)c2cccc(F)c2CS1
InChIInChI=1S/C11H11FOS/c1-7-5-11(13)8-3-2-4-10(12)9(8)6-14-7/h2-4,7H,5-6H2,1H3
InChIKeySAGYULPQEJVDLM-UHFFFAOYSA-N
MW210.27 g/mol
LogP3.03
Rot. Bonds

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

9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one (PubChem CID 82887735) has the molecular formula C11H11FOS and a molecular weight of 210.27 g/mol. Its IUPAC name is 9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one.

Molecular Properties

Compound Name9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
PubChem CID82887735
Molecular FormulaC11H11FOS
Molecular Weight210.27 g/mol
Exact Mass210.05
IUPAC Name9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
SMILESCC1CC(=O)c2cccc(F)c2CS1
InChIInChI=1S/C11H11FOS/c1-7-5-11(13)8-3-2-4-10(12)9(8)6-14-7/h2-4,7H,5-6H2,1H3
InChIKeySAGYULPQEJVDLM-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 ≤ 500210.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The IUPAC name of 9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one (CID 82887735) is 9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one.
What is the SMILES notation for 9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The canonical SMILES for 9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one is CC1CC(=O)c2cccc(F)c2CS1.
What is the InChIKey of 9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
The InChIKey is SAGYULPQEJVDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FOS/c1-7-5-11(13)8-3-2-4-10(12)9(8)6-14-7/h2-4,7H,5-6H2,1H3.
What are the key properties of 9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one?
9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one has a molecular weight of 210.27 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 9-fluoro-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one is sourced from PubChem (CID 82887735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).