(3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one

C8H16O2S — CID 59923978

IUPAC(3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one
SMILESCSCC[C@@H](O)[C@H](C)C(C)=O
InChIInChI=1S/C8H16O2S/c1-6(7(2)9)8(10)4-5-11-3/h6,8,10H,4-5H2,1-3H3/t6-,8-/m1/s1
InChIKeyQJSBUHWPDLPJBV-HTRCEHHLSA-N
MW176.28 g/mol
LogP1.33
Rot. Bonds5

About (3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one

(3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one (PubChem CID 59923978) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one
PubChem CID59923978
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name(3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one
SMILESCSCC[C@@H](O)[C@H](C)C(C)=O
InChIInChI=1S/C8H16O2S/c1-6(7(2)9)8(10)4-5-11-3/h6,8,10H,4-5H2,1-3H3/t6-,8-/m1/s1
InChIKeyQJSBUHWPDLPJBV-HTRCEHHLSA-N
XLogP1.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate
CID 59125071
S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 10059256
S-ethyl (3S)-3-hydroxy-4-methylpentanethioate
CID 11240781
S-tert-butyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501846
S-tert-butyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501848
S-tert-butyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501849
S-(3-ethylpentan-3-yl) (3S)-3-hydroxy-4-methylpentanethioate
CID 13693009
S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386123
S-ethyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386125
S-tert-butyl (3R)-3-hydroxy-4-methylpentanethioate
CID 14932285
S-tert-butyl (2R,3S)-3-hydroxy-2-methylhexanethioate
CID 15091696
S-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate
CID 15091697

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one?
The IUPAC name of (3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one (CID 59923978) is (3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one.
What is the SMILES notation for (3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one?
The canonical SMILES for (3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one is CSCC[C@@H](O)[C@H](C)C(C)=O.
What is the InChIKey of (3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one?
The InChIKey is QJSBUHWPDLPJBV-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H16O2S/c1-6(7(2)9)8(10)4-5-11-3/h6,8,10H,4-5H2,1-3H3/t6-,8-/m1/s1.
What are the key properties of (3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one?
(3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one has a molecular weight of 176.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one is sourced from PubChem (CID 59923978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).