2-hydroxy-4-methylsulfanylbutanoate

C5H9O3S- — CID 21262170

IUPAC2-hydroxy-4-methylsulfanylbutanoate
SMILESCSCCC(O)C(=O)[O-]
InChIInChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1
InChIKeyONFOSYPQQXJWGS-UHFFFAOYSA-M
MW149.19 g/mol
LogP-1.15
Rot. Bonds4

About 2-hydroxy-4-methylsulfanylbutanoate

2-hydroxy-4-methylsulfanylbutanoate (PubChem CID 21262170) has the molecular formula C5H9O3S- and a molecular weight of 149.19 g/mol. Its IUPAC name is 2-hydroxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-hydroxy-4-methylsulfanylbutanoate
PubChem CID21262170
Molecular FormulaC5H9O3S-
Molecular Weight149.19 g/mol
Exact Mass149.03
IUPAC Name2-hydroxy-4-methylsulfanylbutanoate
SMILESCSCCC(O)C(=O)[O-]
InChIInChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1
InChIKeyONFOSYPQQXJWGS-UHFFFAOYSA-M
XLogP-1.15
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methylsulfanylbutanoate?
The IUPAC name of 2-hydroxy-4-methylsulfanylbutanoate (CID 21262170) is 2-hydroxy-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-hydroxy-4-methylsulfanylbutanoate?
The canonical SMILES for 2-hydroxy-4-methylsulfanylbutanoate is CSCCC(O)C(=O)[O-].
What is the InChIKey of 2-hydroxy-4-methylsulfanylbutanoate?
The InChIKey is ONFOSYPQQXJWGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1.
What are the key properties of 2-hydroxy-4-methylsulfanylbutanoate?
2-hydroxy-4-methylsulfanylbutanoate has a molecular weight of 149.19 g/mol, XLogP of -1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 21262170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).