1,2-dihydroxy-5-methylsulfinylpentan-3-one

C6H12O4S — CID 46866737

IUPAC1,2-dihydroxy-5-methylsulfinylpentan-3-one
SMILESCS(=O)CCC(=O)C(O)CO
InChIInChI=1S/C6H12O4S/c1-11(10)3-2-5(8)6(9)4-7/h6-7,9H,2-4H2,1H3
InChIKeyGIHRQRYALUDHHQ-UHFFFAOYSA-N
MW180.22 g/mol
LogP-1.32
Rot. Bonds5

About 1,2-dihydroxy-5-methylsulfinylpentan-3-one

1,2-dihydroxy-5-methylsulfinylpentan-3-one (PubChem CID 46866737) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 1,2-dihydroxy-5-methylsulfinylpentan-3-one.

Molecular Properties

Compound Name1,2-dihydroxy-5-methylsulfinylpentan-3-one
PubChem CID46866737
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name1,2-dihydroxy-5-methylsulfinylpentan-3-one
SMILESCS(=O)CCC(=O)C(O)CO
InChIInChI=1S/C6H12O4S/c1-11(10)3-2-5(8)6(9)4-7/h6-7,9H,2-4H2,1H3
InChIKeyGIHRQRYALUDHHQ-UHFFFAOYSA-N
XLogP-1.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-5-methylsulfinylpentan-3-one?
The IUPAC name of 1,2-dihydroxy-5-methylsulfinylpentan-3-one (CID 46866737) is 1,2-dihydroxy-5-methylsulfinylpentan-3-one.
What is the SMILES notation for 1,2-dihydroxy-5-methylsulfinylpentan-3-one?
The canonical SMILES for 1,2-dihydroxy-5-methylsulfinylpentan-3-one is CS(=O)CCC(=O)C(O)CO.
What is the InChIKey of 1,2-dihydroxy-5-methylsulfinylpentan-3-one?
The InChIKey is GIHRQRYALUDHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-11(10)3-2-5(8)6(9)4-7/h6-7,9H,2-4H2,1H3.
What are the key properties of 1,2-dihydroxy-5-methylsulfinylpentan-3-one?
1,2-dihydroxy-5-methylsulfinylpentan-3-one has a molecular weight of 180.22 g/mol, XLogP of -1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-5-methylsulfinylpentan-3-one is sourced from PubChem (CID 46866737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).