ethyl 2-sulfanylpropanoate

C5H10O2S — CID 519709

IUPACethyl 2-sulfanylpropanoate
SMILESCCOC(=O)C(C)S
InChIInChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3
InChIKeyLXXNWCFBZHKFPT-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.87
Rot. Bonds2

About ethyl 2-sulfanylpropanoate

ethyl 2-sulfanylpropanoate (PubChem CID 519709) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is ethyl 2-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-sulfanylpropanoate
PubChem CID519709
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Nameethyl 2-sulfanylpropanoate
SMILESCCOC(=O)C(C)S
InChIInChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3
InChIKeyLXXNWCFBZHKFPT-UHFFFAOYSA-N
XLogP0.87
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.87
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 ethyl 2-sulfanylpropanoate?
The IUPAC name of ethyl 2-sulfanylpropanoate (CID 519709) is ethyl 2-sulfanylpropanoate.
What is the SMILES notation for ethyl 2-sulfanylpropanoate?
The canonical SMILES for ethyl 2-sulfanylpropanoate is CCOC(=O)C(C)S.
What is the InChIKey of ethyl 2-sulfanylpropanoate?
The InChIKey is LXXNWCFBZHKFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3.
What are the key properties of ethyl 2-sulfanylpropanoate?
ethyl 2-sulfanylpropanoate has a molecular weight of 134.20 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfanylpropanoate is sourced from PubChem (CID 519709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).