3-methylsulfanylpropanoate

C4H7O2S- — CID 6992044

IUPAC3-methylsulfanylpropanoate
SMILESCSCCC(=O)[O-]
InChIInChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
InChIKeyCAOMCZAIALVUPA-UHFFFAOYSA-M
MW119.16 g/mol
LogP-0.51
Rot. Bonds3

About 3-methylsulfanylpropanoate

3-methylsulfanylpropanoate (PubChem CID 6992044) has the molecular formula C4H7O2S- and a molecular weight of 119.16 g/mol. Its IUPAC name is 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name3-methylsulfanylpropanoate
PubChem CID6992044
Molecular FormulaC4H7O2S-
Molecular Weight119.16 g/mol
Exact Mass119.02
IUPAC Name3-methylsulfanylpropanoate
SMILESCSCCC(=O)[O-]
InChIInChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
InChIKeyCAOMCZAIALVUPA-UHFFFAOYSA-M
XLogP-0.51
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.16
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropanoate?
The IUPAC name of 3-methylsulfanylpropanoate (CID 6992044) is 3-methylsulfanylpropanoate.
What is the SMILES notation for 3-methylsulfanylpropanoate?
The canonical SMILES for 3-methylsulfanylpropanoate is CSCCC(=O)[O-].
What is the InChIKey of 3-methylsulfanylpropanoate?
The InChIKey is CAOMCZAIALVUPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1.
What are the key properties of 3-methylsulfanylpropanoate?
3-methylsulfanylpropanoate has a molecular weight of 119.16 g/mol, XLogP of -0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropanoate is sourced from PubChem (CID 6992044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).