(6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one

C14H20O3S — CID 11747596

IUPAC(6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
SMILESCC(=O)CCC[C@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3S/c1-11-6-8-14(9-7-11)18(17)10-13(16)5-3-4-12(2)15/h6-9,13,16H,3-5,10H2,1-2H3/t13-,18+/m0/s1
InChIKeyPGHHZPHDVKLYPQ-SCLBCKFNSA-N
MW268.38 g/mol
LogP2.22
Rot. Bonds7

About (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one

(6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one (PubChem CID 11747596) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one.

Molecular Properties

Compound Name(6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
PubChem CID11747596
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
SMILESCC(=O)CCC[C@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3S/c1-11-6-8-14(9-7-11)18(17)10-13(16)5-3-4-12(2)15/h6-9,13,16H,3-5,10H2,1-2H3/t13-,18+/m0/s1
InChIKeyPGHHZPHDVKLYPQ-SCLBCKFNSA-N
XLogP2.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Methylphenyl)sulfanylhexanoic acid
CID 85893591
6-Tosyl-6-deoxygalactose
CID 123133487
Cyclohexanone, 2-[(4-methylphenyl)sulfinyl]-
CID 10331683
(2S)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 11030797
6-Hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
CID 11254095
(2R,3R)-3-fluoro-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]hept-6-ene-1,2-diol
CID 10518323
(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-[(S)-(4-methylphenyl)sulfinyl]hexanoic acid
CID 10937284
(2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol
CID 23243902
(2R,3R)-3-fluoro-2-[(4-methylphenyl)sulfinylmethyl]hept-6-ene-1,2-diol
CID 101025300
4-Hydroxy-6-(4-trifluoromethylphenylthio)2-hexanone
CID 14534472
4-Hydroxy-6-(4-trifluoromethylphenylthio)-2-heptanone
CID 14678243
4-Hydroxy-5-methyl-6-(4-trifluoromethylphenylthio)-2-hexanone
CID 14678244

Frequently Asked Questions

What is the IUPAC name of (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one?
The IUPAC name of (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one (CID 11747596) is (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one.
What is the SMILES notation for (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one?
The canonical SMILES for (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one is CC(=O)CCC[C@H](O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one?
The InChIKey is PGHHZPHDVKLYPQ-SCLBCKFNSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11-6-8-14(9-7-11)18(17)10-13(16)5-3-4-12(2)15/h6-9,13,16H,3-5,10H2,1-2H3/t13-,18+/m0/s1.
What are the key properties of (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one?
(6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one has a molecular weight of 268.38 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one is sourced from PubChem (CID 11747596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).