methyl 3-(2-oxopropylsulfanyl)propanoate

C7H12O3S — CID 15030534

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

About methyl 3-(2-oxopropylsulfanyl)propanoate

methyl 3-(2-oxopropylsulfanyl)propanoate (PubChem CID 15030534) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is methyl 3-(2-oxopropylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-oxopropylsulfanyl)propanoate
PubChem CID15030534
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Namemethyl 3-(2-oxopropylsulfanyl)propanoate
SMILESCOC(=O)CCSCC(C)=O
InChIInChI=1S/C7H12O3S/c1-6(8)5-11-4-3-7(9)10-2/h3-5H2,1-2H3
InChIKeyQPVZTPZFHHHVJB-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 3-(2-oxopropylsulfanyl)propanoate?
The IUPAC name of methyl 3-(2-oxopropylsulfanyl)propanoate (CID 15030534) is methyl 3-(2-oxopropylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(2-oxopropylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(2-oxopropylsulfanyl)propanoate is COC(=O)CCSCC(C)=O.
What is the InChIKey of methyl 3-(2-oxopropylsulfanyl)propanoate?
The InChIKey is QPVZTPZFHHHVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6(8)5-11-4-3-7(9)10-2/h3-5H2,1-2H3.
What are the key properties of methyl 3-(2-oxopropylsulfanyl)propanoate?
methyl 3-(2-oxopropylsulfanyl)propanoate 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 3-(2-oxopropylsulfanyl)propanoate is sourced from PubChem (CID 15030534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).