S-(4-oxobutan-2-yl) ethanethioate

C6H10O2S — CID 536251

IUPACS-(4-oxobutan-2-yl) ethanethioate
SMILESCC(=O)SC(C)CC=O
InChIInChI=1S/C6H10O2S/c1-5(3-4-7)9-6(2)8/h4-5H,3H2,1-2H3
InChIKeyYNAWIDNWSONFPV-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.24
Rot. Bonds3

About S-(4-oxobutan-2-yl) ethanethioate

S-(4-oxobutan-2-yl) ethanethioate (PubChem CID 536251) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is S-(4-oxobutan-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(4-oxobutan-2-yl) ethanethioate
PubChem CID536251
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC NameS-(4-oxobutan-2-yl) ethanethioate
SMILESCC(=O)SC(C)CC=O
InChIInChI=1S/C6H10O2S/c1-5(3-4-7)9-6(2)8/h4-5H,3H2,1-2H3
InChIKeyYNAWIDNWSONFPV-UHFFFAOYSA-N
XLogP1.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methional
CID 18635
3-(Methylthio)butanal
CID 61845
4-(Methylthio)butanal
CID 62000
Butanal, 3-(ethylthio)-
CID 160141
3-Dimethylsulfoniopropionaldehyde
CID 19824238
3-(Ethylsulfanyl)propanal
CID 229467
3-(Acetylsulfanyl)hexanal
CID 71356951
S-(3-oxopropyl) 3-sulfanylpropanethioate
CID 5289079
Acetaldehyde, (butylthio)-
CID 11083925
2-(Propylthio)ethanal
CID 12356805
5-(Methylsulfanyl)pentanal
CID 14958835
3-(Butylthio)propionaldehyde
CID 88030

Frequently Asked Questions

What is the IUPAC name of S-(4-oxobutan-2-yl) ethanethioate?
The IUPAC name of S-(4-oxobutan-2-yl) ethanethioate (CID 536251) is S-(4-oxobutan-2-yl) ethanethioate.
What is the SMILES notation for S-(4-oxobutan-2-yl) ethanethioate?
The canonical SMILES for S-(4-oxobutan-2-yl) ethanethioate is CC(=O)SC(C)CC=O.
What is the InChIKey of S-(4-oxobutan-2-yl) ethanethioate?
The InChIKey is YNAWIDNWSONFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-5(3-4-7)9-6(2)8/h4-5H,3H2,1-2H3.
What are the key properties of S-(4-oxobutan-2-yl) ethanethioate?
S-(4-oxobutan-2-yl) ethanethioate has a molecular weight of 146.21 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-oxobutan-2-yl) ethanethioate is sourced from PubChem (CID 536251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).