methyl 2-(3-oxobutylsulfanyl)acetate

C7H12O3S — CID 14972720

IUPACmethyl 2-(3-oxobutylsulfanyl)acetate
SMILESCOC(=O)CSCCC(C)=O
InChIInChI=1S/C7H12O3S/c1-6(8)3-4-11-5-7(9)10-2/h3-5H2,1-2H3
InChIKeyKXDHFBGQJQFRQJ-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.87
Rot. Bonds5

About methyl 2-(3-oxobutylsulfanyl)acetate

methyl 2-(3-oxobutylsulfanyl)acetate (PubChem CID 14972720) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is methyl 2-(3-oxobutylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxobutylsulfanyl)acetate
PubChem CID14972720
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Namemethyl 2-(3-oxobutylsulfanyl)acetate
SMILESCOC(=O)CSCCC(C)=O
InChIInChI=1S/C7H12O3S/c1-6(8)3-4-11-5-7(9)10-2/h3-5H2,1-2H3
InChIKeyKXDHFBGQJQFRQJ-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxobutylsulfanyl)acetate?
The IUPAC name of methyl 2-(3-oxobutylsulfanyl)acetate (CID 14972720) is methyl 2-(3-oxobutylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(3-oxobutylsulfanyl)acetate?
The canonical SMILES for methyl 2-(3-oxobutylsulfanyl)acetate is COC(=O)CSCCC(C)=O.
What is the InChIKey of methyl 2-(3-oxobutylsulfanyl)acetate?
The InChIKey is KXDHFBGQJQFRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6(8)3-4-11-5-7(9)10-2/h3-5H2,1-2H3.
What are the key properties of methyl 2-(3-oxobutylsulfanyl)acetate?
methyl 2-(3-oxobutylsulfanyl)acetate has a molecular weight of 176.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxobutylsulfanyl)acetate is sourced from PubChem (CID 14972720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).