2-methylsulfanylethyl 2-oxopropanoate

C6H10O3S — CID 20705848

IUPAC2-methylsulfanylethyl 2-oxopropanoate
SMILESCSCCOC(=O)C(C)=O
InChIInChI=1S/C6H10O3S/c1-5(7)6(8)9-3-4-10-2/h3-4H2,1-2H3
InChIKeyXPXRICFTRRWLDX-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.48
Rot. Bonds4

About 2-methylsulfanylethyl 2-oxopropanoate

2-methylsulfanylethyl 2-oxopropanoate (PubChem CID 20705848) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2-oxopropanoate.

Molecular Properties

Compound Name2-methylsulfanylethyl 2-oxopropanoate
PubChem CID20705848
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name2-methylsulfanylethyl 2-oxopropanoate
SMILESCSCCOC(=O)C(C)=O
InChIInChI=1S/C6H10O3S/c1-5(7)6(8)9-3-4-10-2/h3-4H2,1-2H3
InChIKeyXPXRICFTRRWLDX-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

S-Methyl 2-(acetyloxy)propanethioate
CID 57509249
Methylthio 2-(propionyloxy) propionate
CID 20831779
Ethyl 2-(methylthio)propionate
CID 3016224
Ethyl mercaptopyruvate
CID 542740
2-Methylsulfanylethyl propanoate
CID 20778549
1-Sulfanylethyl 2-oxopropanoate
CID 56639044
Mercaptoethanol mercaptopyruvate
CID 129716660
Methyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134928721
Ethyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134994902
3,6-Dimethyl-1,4-oxathiane-2,5-dione
CID 171383555
(3-Methoxy-2,3-dioxopropyl)-dimethylsulfanium bromide
CID 176443383
(3-Ethoxy-2,3-dioxopropyl)-dimethylsulfanium bromide
CID 176443385

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 2-oxopropanoate?
The IUPAC name of 2-methylsulfanylethyl 2-oxopropanoate (CID 20705848) is 2-methylsulfanylethyl 2-oxopropanoate.
What is the SMILES notation for 2-methylsulfanylethyl 2-oxopropanoate?
The canonical SMILES for 2-methylsulfanylethyl 2-oxopropanoate is CSCCOC(=O)C(C)=O.
What is the InChIKey of 2-methylsulfanylethyl 2-oxopropanoate?
The InChIKey is XPXRICFTRRWLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-5(7)6(8)9-3-4-10-2/h3-4H2,1-2H3.
What are the key properties of 2-methylsulfanylethyl 2-oxopropanoate?
2-methylsulfanylethyl 2-oxopropanoate 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 2-methylsulfanylethyl 2-oxopropanoate is sourced from PubChem (CID 20705848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).