(3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one

C7H14O4S — CID 135080892

IUPAC(3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one
SMILESCSCC[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C7H14O4S/c1-12-3-2-5(9)7(11)6(10)4-8/h5,7-9,11H,2-4H2,1H3/t5-,7+/m1/s1
InChIKeyOQGNHYLMJMAZAG-VDTYLAMSSA-N
MW194.25 g/mol
LogP-0.98
Rot. Bonds6

About (3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one

(3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one (PubChem CID 135080892) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is (3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one.

Molecular Properties

Compound Name(3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one
PubChem CID135080892
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name(3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one
SMILESCSCC[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C7H14O4S/c1-12-3-2-5(9)7(11)6(10)4-8/h5,7-9,11H,2-4H2,1H3/t5-,7+/m1/s1
InChIKeyOQGNHYLMJMAZAG-VDTYLAMSSA-N
XLogP-0.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one
CID 54056242
(2R)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one
CID 54442234
(2S,4S)-1,2,4-trihydroxy-5-methylsulfanylpentan-3-one
CID 54442235
(2R,4R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one
CID 54558800
(2S,4R,5R)-1,2,4-trihydroxy-5-sulfanylhexan-3-one
CID 54558803
2,4,5-Trihydroxy-1-sulfanylhexan-3-one
CID 76096465
5-(Methylthio) ribose
CID 88438035
5-Thiofructose
CID 89764192
(4R)-2,4,5-trihydroxy-1-sulfanylhexan-3-one
CID 91027470
(2R,4S,5S)-1,2,4-trihydroxy-5-sulfanylhexan-3-one
CID 91413560
1,3,4,5-Tetrahydroxy-6-(trifluoromethylsulfanyl)hexan-2-one
CID 89252467
3,4,5,6-Tetrahydroxy-1-(trifluoromethylsulfanyl)hexan-2-one
CID 123785085

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one?
The IUPAC name of (3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one (CID 135080892) is (3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one.
What is the SMILES notation for (3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one?
The canonical SMILES for (3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one is CSCC[C@@H](O)[C@H](O)C(=O)CO.
What is the InChIKey of (3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one?
The InChIKey is OQGNHYLMJMAZAG-VDTYLAMSSA-N. The full InChI is InChI=1S/C7H14O4S/c1-12-3-2-5(9)7(11)6(10)4-8/h5,7-9,11H,2-4H2,1H3/t5-,7+/m1/s1.
What are the key properties of (3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one?
(3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one has a molecular weight of 194.25 g/mol, XLogP of -0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one is sourced from PubChem (CID 135080892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).