(5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one

C13H18O3S — CID 134882443

IUPAC(5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one
SMILESCC(=O)CC[C@@H](O)C[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O3S/c1-10-3-7-13(8-4-10)17(16)9-12(15)6-5-11(2)14/h3-4,7-8,12,15H,5-6,9H2,1-2H3/t12-,17+/m1/s1
InChIKeyAHWPGAQRKVDWGU-PXAZEXFGSA-N
MW254.35 g/mol
LogP1.83
Rot. Bonds6

About (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one

(5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one (PubChem CID 134882443) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one.

Molecular Properties

Compound Name(5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one
PubChem CID134882443
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one
SMILESCC(=O)CC[C@@H](O)C[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O3S/c1-10-3-7-13(8-4-10)17(16)9-12(15)6-5-11(2)14/h3-4,7-8,12,15H,5-6,9H2,1-2H3/t12-,17+/m1/s1
InChIKeyAHWPGAQRKVDWGU-PXAZEXFGSA-N
XLogP1.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 14640298
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905
(2R)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13624105
Cyclohexanone, 2-[(4-methylphenyl)sulfinyl]-
CID 10331683
(2S)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 11030797
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
CID 11064924
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
1-(4-Methylphenyl)sulfonylhexan-2-one
CID 85649546
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol
CID 100924602
1-(4-Methylbenzenesulfonyl)propan-2-ol
CID 11229637
5-(p-Tolylsulfonyl)pentan-2-one
CID 12928097
5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one?
The IUPAC name of (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one (CID 134882443) is (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one.
What is the SMILES notation for (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one?
The canonical SMILES for (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one is CC(=O)CC[C@@H](O)C[S@](=O)c1ccc(C)cc1.
What is the InChIKey of (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one?
The InChIKey is AHWPGAQRKVDWGU-PXAZEXFGSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10-3-7-13(8-4-10)17(16)9-12(15)6-5-11(2)14/h3-4,7-8,12,15H,5-6,9H2,1-2H3/t12-,17+/m1/s1.
What are the key properties of (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one?
(5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one has a molecular weight of 254.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexan-2-one is sourced from PubChem (CID 134882443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).