3-oxobutan-2-yl 2-sulfanylpropanoate

C7H12O3S — CID 89302963

IUPAC3-oxobutan-2-yl 2-sulfanylpropanoate
SMILESCC(=O)C(C)OC(=O)C(C)S
InChIInChI=1S/C7H12O3S/c1-4(8)5(2)10-7(9)6(3)11/h5-6,11H,1-3H3
InChIKeyBMNZGXZYCLALKT-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.83
Rot. Bonds3

About 3-oxobutan-2-yl 2-sulfanylpropanoate

3-oxobutan-2-yl 2-sulfanylpropanoate (PubChem CID 89302963) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-oxobutan-2-yl 2-sulfanylpropanoate.

Molecular Properties

Compound Name3-oxobutan-2-yl 2-sulfanylpropanoate
PubChem CID89302963
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name3-oxobutan-2-yl 2-sulfanylpropanoate
SMILESCC(=O)C(C)OC(=O)C(C)S
InChIInChI=1S/C7H12O3S/c1-4(8)5(2)10-7(9)6(3)11/h5-6,11H,1-3H3
InChIKeyBMNZGXZYCLALKT-UHFFFAOYSA-N
XLogP0.83
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-oxobutan-2-yl 2-sulfanylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S)-3-oxobutan-2-yl] (2R)-2-methoxypropanoate;[(2R)-3-oxobutan-2-yl] (2S)-2-methoxypropanoate
CID 159152488
3-oxobutan-2-yl 2-methylbutanoate
CID 59653814
1-(2-sulfanylpropanoyloxy)ethanesulfonic acid
CID 141056906
1-[2,4,6-trioxo-3,5-bis[1-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylpropanoate
CID 140547845
1-methoxypropan-2-yl 2-sulfanylpropanoate
CID 91488591
3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate
CID 54434658
bis(3-oxobutan-2-yl) decanedioate
CID 91738909
(2S)-2-[(2R,3R)-2,3-dihydroxy-4-oxopentanoyl]oxypropanoic acid
CID 157086316
(4S)-3-amino-4-sulfanylpentan-2-one
CID 118374887
2-fluoroethyl 2-sulfanylpropanoate
CID 154185031
O-(3-oxobutan-2-yl) N,N-diethylcarbamothioate
CID 88806151
[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 158535072

Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 2-sulfanylpropanoate?
The IUPAC name of 3-oxobutan-2-yl 2-sulfanylpropanoate (CID 89302963) is 3-oxobutan-2-yl 2-sulfanylpropanoate.
What is the SMILES notation for 3-oxobutan-2-yl 2-sulfanylpropanoate?
The canonical SMILES for 3-oxobutan-2-yl 2-sulfanylpropanoate is CC(=O)C(C)OC(=O)C(C)S.
What is the InChIKey of 3-oxobutan-2-yl 2-sulfanylpropanoate?
The InChIKey is BMNZGXZYCLALKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-4(8)5(2)10-7(9)6(3)11/h5-6,11H,1-3H3.
What are the key properties of 3-oxobutan-2-yl 2-sulfanylpropanoate?
3-oxobutan-2-yl 2-sulfanylpropanoate has a molecular weight of 176.24 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl 2-sulfanylpropanoate is sourced from PubChem (CID 89302963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).