methyl 4-acetylsulfanyl-2-oxobutanoate

C7H10O4S — CID 15709724

IUPACmethyl 4-acetylsulfanyl-2-oxobutanoate
SMILESCOC(=O)C(=O)CCSC(C)=O
InChIInChI=1S/C7H10O4S/c1-5(8)12-4-3-6(9)7(10)11-2/h3-4H2,1-2H3
InChIKeyAYPBSZIVZZYMHY-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.40
Rot. Bonds4

About methyl 4-acetylsulfanyl-2-oxobutanoate

methyl 4-acetylsulfanyl-2-oxobutanoate (PubChem CID 15709724) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is methyl 4-acetylsulfanyl-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-acetylsulfanyl-2-oxobutanoate
PubChem CID15709724
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Namemethyl 4-acetylsulfanyl-2-oxobutanoate
SMILESCOC(=O)C(=O)CCSC(C)=O
InChIInChI=1S/C7H10O4S/c1-5(8)12-4-3-6(9)7(10)11-2/h3-4H2,1-2H3
InChIKeyAYPBSZIVZZYMHY-UHFFFAOYSA-N
XLogP0.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
CID 101226946
4-Dimethylsulfonio-2-ketobutyrate
CID 129676076
Dimethylsulfonioa-ketobutyrate
CID 129676138
Methyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134928721
(3-Methoxy-2,3-dioxopropyl)-dimethylsulfanium bromide
CID 176443383
4-Methylsulfanyl-2-oxo-butyric acid ethyl ester
CID 10241320
ethyl [(1RS)-1-ethoxycarbonylethylthio]-pyruvate
CID 13146117
Methyl 4-methylsulfanyl-2-oxobutanoate
CID 13682361
Ethyl 3-[(2-ethoxy-2-oxoethyl)thio]-2-oxopropanoate
CID 20217084
2-Ethylsulfanylethyl 2-oxopropanoate
CID 20705846
Propan-2-yl 4-methylsulfanyl-2-oxobutanoate
CID 44473619
Ethyl 3-(methylsulfanyl)-2-oxopropanoate
CID 58843673

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetylsulfanyl-2-oxobutanoate?
The IUPAC name of methyl 4-acetylsulfanyl-2-oxobutanoate (CID 15709724) is methyl 4-acetylsulfanyl-2-oxobutanoate.
What is the SMILES notation for methyl 4-acetylsulfanyl-2-oxobutanoate?
The canonical SMILES for methyl 4-acetylsulfanyl-2-oxobutanoate is COC(=O)C(=O)CCSC(C)=O.
What is the InChIKey of methyl 4-acetylsulfanyl-2-oxobutanoate?
The InChIKey is AYPBSZIVZZYMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-5(8)12-4-3-6(9)7(10)11-2/h3-4H2,1-2H3.
What are the key properties of methyl 4-acetylsulfanyl-2-oxobutanoate?
methyl 4-acetylsulfanyl-2-oxobutanoate has a molecular weight of 190.22 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetylsulfanyl-2-oxobutanoate is sourced from PubChem (CID 15709724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).