trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one

C13H16O2S — CID 14018873

IUPACtrans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
SMILESC[C@]1(Sc2ccccc2)C(=O)CCC[C@@H]1O
InChIInChI=1S/C13H16O2S/c1-13(11(14)8-5-9-12(13)15)16-10-6-3-2-4-7-10/h2-4,6-7,11,14H,5,8-9H2,1H3/t11-,13+/m0/s1
InChIKeyBCDQAZMUPGHBID-WCQYABFASA-N
MW236.34 g/mol
LogP2.65
Rot. Bonds2

About trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one

trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one (PubChem CID 14018873) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
PubChem CID14018873
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Nametrans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
SMILESC[C@]1(Sc2ccccc2)C(=O)CCC[C@@H]1O
InChIInChI=1S/C13H16O2S/c1-13(11(14)8-5-9-12(13)15)16-10-6-3-2-4-7-10/h2-4,6-7,11,14H,5,8-9H2,1H3/t11-,13+/m0/s1
InChIKeyBCDQAZMUPGHBID-WCQYABFASA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
CID 11254095
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 11161977
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
2-[Hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one
CID 12693045
S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
CID 13262358
3-Hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
CID 14018872
S-phenyl (2R,3S)-3-hydroxy-2-methylhexanethioate
CID 15091694
4-Hydroxy-4-[(1-phenylthio)cyclobutyl]-2-butanone
CID 16039107
(6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
CID 25191300
S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 101145100
S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate
CID 101145103

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one?
The IUPAC name of trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one (CID 14018873) is trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one?
The canonical SMILES for trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one is C[C@]1(Sc2ccccc2)C(=O)CCC[C@@H]1O.
What is the InChIKey of trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one?
The InChIKey is BCDQAZMUPGHBID-WCQYABFASA-N. The full InChI is InChI=1S/C13H16O2S/c1-13(11(14)8-5-9-12(13)15)16-10-6-3-2-4-7-10/h2-4,6-7,11,14H,5,8-9H2,1H3/t11-,13+/m0/s1.
What are the key properties of trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one?
trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one has a molecular weight of 236.34 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one is sourced from PubChem (CID 14018873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).