(6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one

C15H18O2S — CID 25191300

IUPAC(6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCC1=C(Sc2ccccc2)CC[C@](C)(CO)C1=O
InChIInChI=1S/C15H18O2S/c1-11-13(18-12-6-4-3-5-7-12)8-9-15(2,10-16)14(11)17/h3-7,16H,8-10H2,1-2H3/t15-/m1/s1
InChIKeyJCHPMWJRATUSLZ-OAHLLOKOSA-N
MW262.37 g/mol
LogP3.41
Rot. Bonds3

About (6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one

(6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 25191300) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is (6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
PubChem CID25191300
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name(6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCC1=C(Sc2ccccc2)CC[C@](C)(CO)C1=O
InChIInChI=1S/C15H18O2S/c1-11-13(18-12-6-4-3-5-7-12)8-9-15(2,10-16)14(11)17/h3-7,16H,8-10H2,1-2H3/t15-/m1/s1
InChIKeyJCHPMWJRATUSLZ-OAHLLOKOSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-5,5-dimethyl-2-(phenylthio)cyclohex-2-en-1-one
CID 2729649
5,5-Dimethyl-3-phenylsulfanylcyclohex-2-en-1-one
CID 12504866
S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 12583875
3-Hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
CID 14018872
trans-(2R,3S)-3-hydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
CID 14018873
S-phenyl (2R,3S)-3-hydroxy-2-methylhexanethioate
CID 15091694
4-Hydroxy-4-[(1-phenylthio)cyclobutyl]-2-butanone
CID 16039107
(6R)-2,6-dimethyl-3-phenylsulfanyl-6-prop-2-enylcyclohex-2-en-1-one
CID 25191168
Prop-2-enyl 1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 25191173
S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 71355001
S-phenyl 3-hydroxy-4,4-dimethylpentanethioate
CID 86239541
S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate
CID 101145103

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of (6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one (CID 25191300) is (6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for (6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for (6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one is CC1=C(Sc2ccccc2)CC[C@](C)(CO)C1=O.
What is the InChIKey of (6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is JCHPMWJRATUSLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18O2S/c1-11-13(18-12-6-4-3-5-7-12)8-9-15(2,10-16)14(11)17/h3-7,16H,8-10H2,1-2H3/t15-/m1/s1.
What are the key properties of (6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one?
(6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 262.37 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(hydroxymethyl)-2,6-dimethyl-3-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 25191300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).