(5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one

C16H23NO2S — CID 42628513

IUPAC(5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one
SMILESCOc1ccc(SCCN2CC[C@@H](C)CCC2=O)cc1
InChIInChI=1S/C16H23NO2S/c1-13-3-8-16(18)17(10-9-13)11-12-20-15-6-4-14(19-2)5-7-15/h4-7,13H,3,8-12H2,1-2H3/t13-/m0/s1
InChIKeyCUXRUJWSSVKKPP-ZDUSSCGKSA-N
MW293.43 g/mol
LogP3.44
Rot. Bonds5

About (5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one

(5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one (PubChem CID 42628513) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one.

Molecular Properties

Compound Name(5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one
PubChem CID42628513
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one
SMILESCOc1ccc(SCCN2CC[C@@H](C)CCC2=O)cc1
InChIInChI=1S/C16H23NO2S/c1-13-3-8-16(18)17(10-9-13)11-12-20-15-6-4-14(19-2)5-7-15/h4-7,13H,3,8-12H2,1-2H3/t13-/m0/s1
InChIKeyCUXRUJWSSVKKPP-ZDUSSCGKSA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
CID 62583747
1-(9-bromononyl)-5-methylazepan-2-one
CID 105343144
9-hydroxy-2-[2-(4-methoxyphenyl)sulfanylethyl]-6-(1-methylpyrrolidin-2-yl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 156868087
5-[2-(4-methoxyphenyl)sulfanylethyl]cyclohexane-1,3-dione
CID 123274062
N-[2-(4-methoxyphenyl)sulfanylethyl]cyclopropanamine
CID 61385788
(5S,6R)-6-(4-methoxyphenyl)-1-methyl-5-(4-methylpiperidine-1-carbonyl)piperidin-2-one
CID 95740299
methyl 2-[2-[(5-methyl-2-oxoazepan-1-yl)methyl]phenyl]acetate
CID 115461206
1-[2-(2-aminocyclopentyl)ethyl]-5-methylazepan-2-one
CID 79572425
(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 119371042
8-[4-(4-methoxyphenyl)sulfanylbutyl]-8-azaspiro[4.5]decane-7,9-dione
CID 139959026
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 78791464
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidin-2-one;hydrochloride
CID 118727900

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one?
The IUPAC name of (5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one (CID 42628513) is (5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one.
What is the SMILES notation for (5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one?
The canonical SMILES for (5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one is COc1ccc(SCCN2CC[C@@H](C)CCC2=O)cc1.
What is the InChIKey of (5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one?
The InChIKey is CUXRUJWSSVKKPP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-13-3-8-16(18)17(10-9-13)11-12-20-15-6-4-14(19-2)5-7-15/h4-7,13H,3,8-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one?
(5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one has a molecular weight of 293.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(4-methoxyphenyl)sulfanylethyl]-5-methylazepan-2-one is sourced from PubChem (CID 42628513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).