(5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one

C21H25NO2S — CID 24789462

IUPAC(5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one
SMILESO=C1CC[C@H](O)CCN1[C@H](CSc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO2S/c23-19-11-12-21(24)22(14-13-19)18(15-17-7-3-1-4-8-17)16-25-20-9-5-2-6-10-20/h1-10,18-19,23H,11-16H2/t18-,19-/m0/s1
InChIKeyURELRDUXXJETKY-OALUTQOASA-N
MW355.50 g/mol
LogP3.76
Rot. Bonds6

About (5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one

(5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one (PubChem CID 24789462) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one
PubChem CID24789462
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one
SMILESO=C1CC[C@H](O)CCN1[C@H](CSc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO2S/c23-19-11-12-21(24)22(14-13-19)18(15-17-7-3-1-4-8-17)16-25-20-9-5-2-6-10-20/h1-10,18-19,23H,11-16H2/t18-,19-/m0/s1
InChIKeyURELRDUXXJETKY-OALUTQOASA-N
XLogP3.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one
CID 24789375
5-Hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one
CID 24789391
(5R)-5-hydroxy-1-[(3S)-3-phenyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789395
5-Hydroxy-1-[2-(4-methylphenyl)sulfanylethyl]azepan-2-one
CID 24793510
(5R)-5-hydroxy-1-[(3S)-3-(4-methylphenyl)sulfanyl-3-phenylpropyl]azepan-2-one
CID 24816483
(5S)-1-[(2S)-1-(4-bromophenyl)sulfanyl-3-phenylpropan-2-yl]-5-hydroxyazepan-2-one
CID 42628578
(5R)-1-[(3S)-3-(4-bromophenyl)sulfanyl-3-phenylpropyl]-5-hydroxyazepan-2-one
CID 42628580
(5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24793501
(5S)-5-methyl-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one
CID 24793763
(5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one
CID 25011681
4-Hydroxy-5-[(4-methylphenyl)sulfanyl]-1-(pyrrolidin-1-yl)pentan-1-one
CID 129754951
4-Hydroxy-5-[(4-methylphenyl)sulfanyl]-1-(piperidin-1-yl)pentan-1-one
CID 129755516

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one?
The IUPAC name of (5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one (CID 24789462) is (5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one.
What is the SMILES notation for (5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one?
The canonical SMILES for (5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one is O=C1CC[C@H](O)CCN1[C@H](CSc1ccccc1)Cc1ccccc1.
What is the InChIKey of (5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one?
The InChIKey is URELRDUXXJETKY-OALUTQOASA-N. The full InChI is InChI=1S/C21H25NO2S/c23-19-11-12-21(24)22(14-13-19)18(15-17-7-3-1-4-8-17)16-25-20-9-5-2-6-10-20/h1-10,18-19,23H,11-16H2/t18-,19-/m0/s1.
What are the key properties of (5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one?
(5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one has a molecular weight of 355.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-1-[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]azepan-2-one is sourced from PubChem (CID 24789462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).