S-(3-methyl-4-oxobutan-2-yl) ethanethioate

C7H12O2S — CID 130026344

IUPACS-(3-methyl-4-oxobutan-2-yl) ethanethioate
SMILESCC(=O)SC(C)C(C)C=O
InChIInChI=1S/C7H12O2S/c1-5(4-8)6(2)10-7(3)9/h4-6H,1-3H3
InChIKeyUYBDFSRPVOGPEI-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.49
Rot. Bonds3

About S-(3-methyl-4-oxobutan-2-yl) ethanethioate

S-(3-methyl-4-oxobutan-2-yl) ethanethioate (PubChem CID 130026344) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is S-(3-methyl-4-oxobutan-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(3-methyl-4-oxobutan-2-yl) ethanethioate
PubChem CID130026344
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC NameS-(3-methyl-4-oxobutan-2-yl) ethanethioate
SMILESCC(=O)SC(C)C(C)C=O
InChIInChI=1S/C7H12O2S/c1-5(4-8)6(2)10-7(3)9/h4-6H,1-3H3
InChIKeyUYBDFSRPVOGPEI-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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

2,4-dimethyl-3-oxopentanedial
CID 59445454
(2S)-2-acetylsulfanylpropanoic acid
CID 10920663
S-(6-methylhept-5-en-2-yl) ethanethioate
CID 10559479
1-acetylsulfanylethyl(dimethyl)azanium
CID 173300468
(E)-2,3,4-trimethylhex-4-enal
CID 134888661
(2R,3S)-2-hydroxy-3-methylbutanedial
CID 130749047
(2S,3S)-3-hydroxy-2-methylbutanal;yttrium
CID 59809466
[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
CID 131863701
(E)-2,3-dimethylpent-3-enal
CID 19695132
3-oxo-2-sulfanylbutanal
CID 18759412
S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate
CID 23596792
methyl 2-acetylsulfanylpropanoate
CID 72585617

Frequently Asked Questions

What is the IUPAC name of S-(3-methyl-4-oxobutan-2-yl) ethanethioate?
The IUPAC name of S-(3-methyl-4-oxobutan-2-yl) ethanethioate (CID 130026344) is S-(3-methyl-4-oxobutan-2-yl) ethanethioate.
What is the SMILES notation for S-(3-methyl-4-oxobutan-2-yl) ethanethioate?
The canonical SMILES for S-(3-methyl-4-oxobutan-2-yl) ethanethioate is CC(=O)SC(C)C(C)C=O.
What is the InChIKey of S-(3-methyl-4-oxobutan-2-yl) ethanethioate?
The InChIKey is UYBDFSRPVOGPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5(4-8)6(2)10-7(3)9/h4-6H,1-3H3.
What are the key properties of S-(3-methyl-4-oxobutan-2-yl) ethanethioate?
S-(3-methyl-4-oxobutan-2-yl) ethanethioate has a molecular weight of 160.24 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methyl-4-oxobutan-2-yl) ethanethioate is sourced from PubChem (CID 130026344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).