(6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one

C15H19F2NOS — CID 142952671

IUPAC(6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one
SMILESCSCCN1C[C@H](c2cccc(F)c2F)CCCC1=O
InChIInChI=1S/C15H19F2NOS/c1-20-9-8-18-10-11(4-2-7-14(18)19)12-5-3-6-13(16)15(12)17/h3,5-6,11H,2,4,7-10H2,1H3/t11-/m1/s1
InChIKeyVLKPAMLMJVEFPC-LLVKDONJSA-N
MW299.39 g/mol
LogP3.42
Rot. Bonds4

About (6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one

(6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one (PubChem CID 142952671) has the molecular formula C15H19F2NOS and a molecular weight of 299.39 g/mol. Its IUPAC name is (6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one.

Molecular Properties

Compound Name(6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one
PubChem CID142952671
Molecular FormulaC15H19F2NOS
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one
SMILESCSCCN1C[C@H](c2cccc(F)c2F)CCCC1=O
InChIInChI=1S/C15H19F2NOS/c1-20-9-8-18-10-11(4-2-7-14(18)19)12-5-3-6-13(16)15(12)17/h3,5-6,11H,2,4,7-10H2,1H3/t11-/m1/s1
InChIKeyVLKPAMLMJVEFPC-LLVKDONJSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one?
The IUPAC name of (6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one (CID 142952671) is (6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one.
What is the SMILES notation for (6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one?
The canonical SMILES for (6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one is CSCCN1C[C@H](c2cccc(F)c2F)CCCC1=O.
What is the InChIKey of (6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one?
The InChIKey is VLKPAMLMJVEFPC-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19F2NOS/c1-20-9-8-18-10-11(4-2-7-14(18)19)12-5-3-6-13(16)15(12)17/h3,5-6,11H,2,4,7-10H2,1H3/t11-/m1/s1.
What are the key properties of (6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one?
(6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one has a molecular weight of 299.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one is sourced from PubChem (CID 142952671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).