2,3-dihydroxy-5-methylsulfanylpentanoic acid

C6H12O4S — CID 154603753

IUPAC2,3-dihydroxy-5-methylsulfanylpentanoic acid
SMILESCSCCC(O)C(O)C(=O)O
InChIInChI=1S/C6H12O4S/c1-11-3-2-4(7)5(8)6(9)10/h4-5,7-8H,2-3H2,1H3,(H,9,10)
InChIKeyVPLKAMXZFNCBAL-UHFFFAOYSA-N
MW180.22 g/mol
LogP-0.45
Rot. Bonds5

About 2,3-dihydroxy-5-methylsulfanylpentanoic acid

2,3-dihydroxy-5-methylsulfanylpentanoic acid (PubChem CID 154603753) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2,3-dihydroxy-5-methylsulfanylpentanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-5-methylsulfanylpentanoic acid
PubChem CID154603753
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2,3-dihydroxy-5-methylsulfanylpentanoic acid
SMILESCSCCC(O)C(O)C(=O)O
InChIInChI=1S/C6H12O4S/c1-11-3-2-4(7)5(8)6(9)10/h4-5,7-8H,2-3H2,1H3,(H,9,10)
InChIKeyVPLKAMXZFNCBAL-UHFFFAOYSA-N
XLogP-0.45
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-5-methylsulfanylpentanoic acid?
The IUPAC name of 2,3-dihydroxy-5-methylsulfanylpentanoic acid (CID 154603753) is 2,3-dihydroxy-5-methylsulfanylpentanoic acid.
What is the SMILES notation for 2,3-dihydroxy-5-methylsulfanylpentanoic acid?
The canonical SMILES for 2,3-dihydroxy-5-methylsulfanylpentanoic acid is CSCCC(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-5-methylsulfanylpentanoic acid?
The InChIKey is VPLKAMXZFNCBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-11-3-2-4(7)5(8)6(9)10/h4-5,7-8H,2-3H2,1H3,(H,9,10).
What are the key properties of 2,3-dihydroxy-5-methylsulfanylpentanoic acid?
2,3-dihydroxy-5-methylsulfanylpentanoic acid has a molecular weight of 180.22 g/mol, XLogP of -0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-5-methylsulfanylpentanoic acid is sourced from PubChem (CID 154603753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).