methyl 2-methylsulfanyl-3-oxobutanoate

C6H10O3S — CID 13396885

IUPACmethyl 2-methylsulfanyl-3-oxobutanoate
SMILESCOC(=O)C(SC)C(C)=O
InChIInChI=1S/C6H10O3S/c1-4(7)5(10-3)6(8)9-2/h5H,1-3H3
InChIKeyGTPFZTBXWSIBNN-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.48
Rot. Bonds3

About methyl 2-methylsulfanyl-3-oxobutanoate

methyl 2-methylsulfanyl-3-oxobutanoate (PubChem CID 13396885) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-3-oxobutanoate
PubChem CID13396885
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Namemethyl 2-methylsulfanyl-3-oxobutanoate
SMILESCOC(=O)C(SC)C(C)=O
InChIInChI=1S/C6H10O3S/c1-4(7)5(10-3)6(8)9-2/h5H,1-3H3
InChIKeyGTPFZTBXWSIBNN-UHFFFAOYSA-N
XLogP0.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 547907
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CID 560572
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CID 65425
CID 65425
CID 98424
CID 98424
CID 102870
CID 102870
CID 44344525
CID 44344525
CID 230857
CID 230857
CID 547810
CID 547810
CID 11275181
CID 11275181
CID 6951722
CID 6951722
CID 12480048
CID 12480048
CID 13861148
CID 13861148

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-3-oxobutanoate?
The IUPAC name of methyl 2-methylsulfanyl-3-oxobutanoate (CID 13396885) is methyl 2-methylsulfanyl-3-oxobutanoate.
What is the SMILES notation for methyl 2-methylsulfanyl-3-oxobutanoate?
The canonical SMILES for methyl 2-methylsulfanyl-3-oxobutanoate is COC(=O)C(SC)C(C)=O.
What is the InChIKey of methyl 2-methylsulfanyl-3-oxobutanoate?
The InChIKey is GTPFZTBXWSIBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-4(7)5(10-3)6(8)9-2/h5H,1-3H3.
What are the key properties of methyl 2-methylsulfanyl-3-oxobutanoate?
methyl 2-methylsulfanyl-3-oxobutanoate has a molecular weight of 162.21 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-3-oxobutanoate is sourced from PubChem (CID 13396885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).