ethyl 3-sulfanylpropanoate

C5H10O2S — CID 21625

IUPACethyl 3-sulfanylpropanoate
SMILESCCOC(=O)CCS
InChIInChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3
InChIKeyCJQWLNNCQIHKHP-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.87
Rot. Bonds3

About ethyl 3-sulfanylpropanoate

ethyl 3-sulfanylpropanoate (PubChem CID 21625) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is ethyl 3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-sulfanylpropanoate
PubChem CID21625
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Nameethyl 3-sulfanylpropanoate
SMILESCCOC(=O)CCS
InChIInChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3
InChIKeyCJQWLNNCQIHKHP-UHFFFAOYSA-N
XLogP0.87
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

azane;ethyl 3-sulfanylpropanoate;hydrate
CID 174908261
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
bis(butyl 3-sulfanylpropanoate);zinc
CID 87181906
CID 132595858
CID 132595858
CID 135037216
CID 135037216
ethyl 3-iodopropanoate
CID 10911297
CID 88852626
CID 88852626

Frequently Asked Questions

What is the IUPAC name of ethyl 3-sulfanylpropanoate?
The IUPAC name of ethyl 3-sulfanylpropanoate (CID 21625) is ethyl 3-sulfanylpropanoate.
What is the SMILES notation for ethyl 3-sulfanylpropanoate?
The canonical SMILES for ethyl 3-sulfanylpropanoate is CCOC(=O)CCS.
What is the InChIKey of ethyl 3-sulfanylpropanoate?
The InChIKey is CJQWLNNCQIHKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3.
What are the key properties of ethyl 3-sulfanylpropanoate?
ethyl 3-sulfanylpropanoate has a molecular weight of 134.20 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-sulfanylpropanoate is sourced from PubChem (CID 21625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).