methyl 3-ethylsulfanyl-3-oxopropanoate

C6H10O3S — CID 11275181

IUPACmethyl 3-ethylsulfanyl-3-oxopropanoate
SMILESCCSC(=O)CC(=O)OC
InChIInChI=1S/C6H10O3S/c1-3-10-6(8)4-5(7)9-2/h3-4H2,1-2H3
InChIKeyDLTBJVQDHSKVDD-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.83
Rot. Bonds3

About methyl 3-ethylsulfanyl-3-oxopropanoate

methyl 3-ethylsulfanyl-3-oxopropanoate (PubChem CID 11275181) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is methyl 3-ethylsulfanyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-ethylsulfanyl-3-oxopropanoate
PubChem CID11275181
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Namemethyl 3-ethylsulfanyl-3-oxopropanoate
SMILESCCSC(=O)CC(=O)OC
InChIInChI=1S/C6H10O3S/c1-3-10-6(8)4-5(7)9-2/h3-4H2,1-2H3
InChIKeyDLTBJVQDHSKVDD-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethylsulfanyl-3-oxopropanoate?
The IUPAC name of methyl 3-ethylsulfanyl-3-oxopropanoate (CID 11275181) is methyl 3-ethylsulfanyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-ethylsulfanyl-3-oxopropanoate?
The canonical SMILES for methyl 3-ethylsulfanyl-3-oxopropanoate is CCSC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-ethylsulfanyl-3-oxopropanoate?
The InChIKey is DLTBJVQDHSKVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-3-10-6(8)4-5(7)9-2/h3-4H2,1-2H3.
What are the key properties of methyl 3-ethylsulfanyl-3-oxopropanoate?
methyl 3-ethylsulfanyl-3-oxopropanoate has a molecular weight of 162.21 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethylsulfanyl-3-oxopropanoate is sourced from PubChem (CID 11275181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).