3-methylsulfanylpropanoic acid

C4H8O2S — CID 563

IUPAC3-methylsulfanylpropanoic acid
SMILESCSCCC(=O)O
InChIInChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyCAOMCZAIALVUPA-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.82
Rot. Bonds3

About 3-methylsulfanylpropanoic acid

3-methylsulfanylpropanoic acid (PubChem CID 563) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is 3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-methylsulfanylpropanoic acid
PubChem CID563
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Name3-methylsulfanylpropanoic acid
SMILESCSCCC(=O)O
InChIInChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyCAOMCZAIALVUPA-UHFFFAOYSA-N
XLogP0.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropanoic acid?
The IUPAC name of 3-methylsulfanylpropanoic acid (CID 563) is 3-methylsulfanylpropanoic acid.
What is the SMILES notation for 3-methylsulfanylpropanoic acid?
The canonical SMILES for 3-methylsulfanylpropanoic acid is CSCCC(=O)O.
What is the InChIKey of 3-methylsulfanylpropanoic acid?
The InChIKey is CAOMCZAIALVUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6).
What are the key properties of 3-methylsulfanylpropanoic acid?
3-methylsulfanylpropanoic acid has a molecular weight of 120.17 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropanoic acid is sourced from PubChem (CID 563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).