ethyl 3-oxo-4-sulfanylbutanoate

C6H10O3S — CID 53486789

IUPACethyl 3-oxo-4-sulfanylbutanoate
SMILESCCOC(=O)CC(=O)CS
InChIInChI=1S/C6H10O3S/c1-2-9-6(8)3-5(7)4-10/h10H,2-4H2,1H3
InChIKeyHKMVJYJNQSCOLA-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.44
Rot. Bonds4

About ethyl 3-oxo-4-sulfanylbutanoate

ethyl 3-oxo-4-sulfanylbutanoate (PubChem CID 53486789) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is ethyl 3-oxo-4-sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-sulfanylbutanoate
PubChem CID53486789
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Nameethyl 3-oxo-4-sulfanylbutanoate
SMILESCCOC(=O)CC(=O)CS
InChIInChI=1S/C6H10O3S/c1-2-9-6(8)3-5(7)4-10/h10H,2-4H2,1H3
InChIKeyHKMVJYJNQSCOLA-UHFFFAOYSA-N
XLogP0.44
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-sulfanylbutanoate?
The IUPAC name of ethyl 3-oxo-4-sulfanylbutanoate (CID 53486789) is ethyl 3-oxo-4-sulfanylbutanoate.
What is the SMILES notation for ethyl 3-oxo-4-sulfanylbutanoate?
The canonical SMILES for ethyl 3-oxo-4-sulfanylbutanoate is CCOC(=O)CC(=O)CS.
What is the InChIKey of ethyl 3-oxo-4-sulfanylbutanoate?
The InChIKey is HKMVJYJNQSCOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-2-9-6(8)3-5(7)4-10/h10H,2-4H2,1H3.
What are the key properties of ethyl 3-oxo-4-sulfanylbutanoate?
ethyl 3-oxo-4-sulfanylbutanoate has a molecular weight of 162.21 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-sulfanylbutanoate is sourced from PubChem (CID 53486789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).