3-sulfanylpropanoate

C3H5O2S- — CID 7057961

IUPAC3-sulfanylpropanoate
SMILESO=C([O-])CCS
InChIInChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/p-1
InChIKeyDKIDEFUBRARXTE-UHFFFAOYSA-M
MW105.14 g/mol
LogP-0.94
Rot. Bonds2

About 3-sulfanylpropanoate

3-sulfanylpropanoate (PubChem CID 7057961) has the molecular formula C3H5O2S- and a molecular weight of 105.14 g/mol. Its IUPAC name is 3-sulfanylpropanoate.

Molecular Properties

Compound Name3-sulfanylpropanoate
PubChem CID7057961
Molecular FormulaC3H5O2S-
Molecular Weight105.14 g/mol
Exact Mass105.00
IUPAC Name3-sulfanylpropanoate
SMILESO=C([O-])CCS
InChIInChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/p-1
InChIKeyDKIDEFUBRARXTE-UHFFFAOYSA-M
XLogP-0.94
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpropanoate?
The IUPAC name of 3-sulfanylpropanoate (CID 7057961) is 3-sulfanylpropanoate.
What is the SMILES notation for 3-sulfanylpropanoate?
The canonical SMILES for 3-sulfanylpropanoate is O=C([O-])CCS.
What is the InChIKey of 3-sulfanylpropanoate?
The InChIKey is DKIDEFUBRARXTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/p-1.
What are the key properties of 3-sulfanylpropanoate?
3-sulfanylpropanoate has a molecular weight of 105.14 g/mol, XLogP of -0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpropanoate is sourced from PubChem (CID 7057961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).