1-sulfanylethyl 3-oxobutanoate

C6H10O3S — CID 88605114

IUPAC1-sulfanylethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)S
InChIInChI=1S/C6H10O3S/c1-4(7)3-6(8)9-5(2)10/h5,10H,3H2,1-2H3
InChIKeyUBFSMQXBFWXYCR-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.78
Rot. Bonds3

About 1-sulfanylethyl 3-oxobutanoate

1-sulfanylethyl 3-oxobutanoate (PubChem CID 88605114) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 1-sulfanylethyl 3-oxobutanoate.

Molecular Properties

Compound Name1-sulfanylethyl 3-oxobutanoate
PubChem CID88605114
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name1-sulfanylethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)S
InChIInChI=1S/C6H10O3S/c1-4(7)3-6(8)9-5(2)10/h5,10H,3H2,1-2H3
InChIKeyUBFSMQXBFWXYCR-UHFFFAOYSA-N
XLogP0.78
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-sulfanylethyl 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylethyl 3-oxobutanoate?
The IUPAC name of 1-sulfanylethyl 3-oxobutanoate (CID 88605114) is 1-sulfanylethyl 3-oxobutanoate.
What is the SMILES notation for 1-sulfanylethyl 3-oxobutanoate?
The canonical SMILES for 1-sulfanylethyl 3-oxobutanoate is CC(=O)CC(=O)OC(C)S.
What is the InChIKey of 1-sulfanylethyl 3-oxobutanoate?
The InChIKey is UBFSMQXBFWXYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-4(7)3-6(8)9-5(2)10/h5,10H,3H2,1-2H3.
What are the key properties of 1-sulfanylethyl 3-oxobutanoate?
1-sulfanylethyl 3-oxobutanoate has a molecular weight of 162.21 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylethyl 3-oxobutanoate is sourced from PubChem (CID 88605114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).