methyl 4-methylsulfanyl-3-oxobutanoate

C6H10O3S — CID 14946720

IUPACmethyl 4-methylsulfanyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSC
InChIInChI=1S/C6H10O3S/c1-9-6(8)3-5(7)4-10-2/h3-4H2,1-2H3
InChIKeyIGIVMGGDGYMYIQ-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.48
Rot. Bonds4

About methyl 4-methylsulfanyl-3-oxobutanoate

methyl 4-methylsulfanyl-3-oxobutanoate (PubChem CID 14946720) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-3-oxobutanoate
PubChem CID14946720
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Namemethyl 4-methylsulfanyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSC
InChIInChI=1S/C6H10O3S/c1-9-6(8)3-5(7)4-10-2/h3-4H2,1-2H3
InChIKeyIGIVMGGDGYMYIQ-UHFFFAOYSA-N
XLogP0.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-3-oxobutanoate?
The IUPAC name of methyl 4-methylsulfanyl-3-oxobutanoate (CID 14946720) is methyl 4-methylsulfanyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-3-oxobutanoate?
The canonical SMILES for methyl 4-methylsulfanyl-3-oxobutanoate is COC(=O)CC(=O)CSC.
What is the InChIKey of methyl 4-methylsulfanyl-3-oxobutanoate?
The InChIKey is IGIVMGGDGYMYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-9-6(8)3-5(7)4-10-2/h3-4H2,1-2H3.
What are the key properties of methyl 4-methylsulfanyl-3-oxobutanoate?
methyl 4-methylsulfanyl-3-oxobutanoate has a molecular weight of 162.21 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-3-oxobutanoate is sourced from PubChem (CID 14946720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).