methyl 3-sulfanylpropanoate

C4H8O2S — CID 18050

IUPACmethyl 3-sulfanylpropanoate
SMILESCOC(=O)CCS
InChIInChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3
InChIKeyLDTLDBDUBGAEDT-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.48
Rot. Bonds2

About methyl 3-sulfanylpropanoate

methyl 3-sulfanylpropanoate (PubChem CID 18050) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is methyl 3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-sulfanylpropanoate
PubChem CID18050
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Namemethyl 3-sulfanylpropanoate
SMILESCOC(=O)CCS
InChIInChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3
InChIKeyLDTLDBDUBGAEDT-UHFFFAOYSA-N
XLogP0.48
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Methyl Thioglycolate
CID 16907
Ethyl 3-mercaptopropionate
CID 21625
Ethyl Thioglycolate
CID 12185
Methyl 3-methylthiopropionate
CID 61641
Ethyl 3-mercaptobutyrate
CID 9833996
Propyl 2-mercaptopropionate
CID 22251515
Butyl 3-mercaptopropionate
CID 85335
Methyl 3-mercaptobutanoate
CID 9898836
Methyl 2-mercaptopropionate
CID 103858
Ethyl 2-mercaptopropionate
CID 519709
Butyl Thioglycolate
CID 82321
Ethyl 2-(methyldithio)propionate
CID 90972

Frequently Asked Questions

What is the IUPAC name of methyl 3-sulfanylpropanoate?
The IUPAC name of methyl 3-sulfanylpropanoate (CID 18050) is methyl 3-sulfanylpropanoate.
What is the SMILES notation for methyl 3-sulfanylpropanoate?
The canonical SMILES for methyl 3-sulfanylpropanoate is COC(=O)CCS.
What is the InChIKey of methyl 3-sulfanylpropanoate?
The InChIKey is LDTLDBDUBGAEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3.
What are the key properties of methyl 3-sulfanylpropanoate?
methyl 3-sulfanylpropanoate has a molecular weight of 120.17 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-sulfanylpropanoate is sourced from PubChem (CID 18050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).