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

C14H20O3S — CID 10945449

IUPAC(6R)-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-/m1/s1
InChIKeyPGHHZPHDVKLYPQ-FZKQIMNGSA-N
MW268.38 g/mol
LogP2.22
Rot. Bonds7

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

(6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one (PubChem CID 10945449) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one.

Molecular Properties

Compound Name(6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
PubChem CID10945449
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(6R)-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-/m1/s1
InChIKeyPGHHZPHDVKLYPQ-FZKQIMNGSA-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

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Related Compounds

methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 141448734
(5R)-5-hydroxy-1-(4-methoxyphenyl)-6-[(R)-(4-methylphenyl)sulfinyl]hexan-1-one
CID 11473884
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol
CID 44545147
(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol
CID 11728725
1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
CID 115476871
methyl (5R)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoate
CID 100993061
(2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol
CID 102094169
(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol
CID 100945060
(2R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 102096195
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508

Frequently Asked Questions

What is the IUPAC name of (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one?
The IUPAC name of (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one (CID 10945449) is (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one.
What is the SMILES notation for (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one?
The canonical SMILES for (6R)-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 (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one?
The InChIKey is PGHHZPHDVKLYPQ-FZKQIMNGSA-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-/m1/s1.
What are the key properties of (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one?
(6R)-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 (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one is sourced from PubChem (CID 10945449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).