S-propan-2-yl 3-oxobutanethioate

C7H12O2S — CID 558968

IUPACS-propan-2-yl 3-oxobutanethioate
SMILESCC(=O)CC(=O)SC(C)C
InChIInChI=1S/C7H12O2S/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3
InChIKeyVNWWAALNZPUNNP-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.63
Rot. Bonds3

About S-propan-2-yl 3-oxobutanethioate

S-propan-2-yl 3-oxobutanethioate (PubChem CID 558968) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is S-propan-2-yl 3-oxobutanethioate.

Molecular Properties

Compound NameS-propan-2-yl 3-oxobutanethioate
PubChem CID558968
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC NameS-propan-2-yl 3-oxobutanethioate
SMILESCC(=O)CC(=O)SC(C)C
InChIInChI=1S/C7H12O2S/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3
InChIKeyVNWWAALNZPUNNP-UHFFFAOYSA-N
XLogP1.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-propan-2-yl 3-oxobutanethioate 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

3-(Methylthio)-2-butanone
CID 103788
4-(Methylthio)-2-pentanone
CID 6428938
4-(Methylthio)-2-butanone
CID 61922
1-(Methylthio)-2-butanone
CID 61656
4,4'-Thiobis-2-butanone
CID 61989
1-(Ethylthio)acetone
CID 88750
Butanethioic acid, 3-oxo-, S-(1,1-dimethylethyl) ester
CID 140007
2-Butanone, 4-(ethylthio)-
CID 537509
S-Ethyl acetothioacetate
CID 538325
Thiotetronic acid
CID 10214383
5-(Methylsulfanyl)pentan-2-one
CID 15733859
3-(Methylthio)penta-2,4-dione
CID 539759

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 3-oxobutanethioate?
The IUPAC name of S-propan-2-yl 3-oxobutanethioate (CID 558968) is S-propan-2-yl 3-oxobutanethioate.
What is the SMILES notation for S-propan-2-yl 3-oxobutanethioate?
The canonical SMILES for S-propan-2-yl 3-oxobutanethioate is CC(=O)CC(=O)SC(C)C.
What is the InChIKey of S-propan-2-yl 3-oxobutanethioate?
The InChIKey is VNWWAALNZPUNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3.
What are the key properties of S-propan-2-yl 3-oxobutanethioate?
S-propan-2-yl 3-oxobutanethioate has a molecular weight of 160.24 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl 3-oxobutanethioate is sourced from PubChem (CID 558968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).