ethyl 4-methylsulfanylbutanoate

C7H14O2S — CID 5463935

IUPACethyl 4-methylsulfanylbutanoate
SMILESCCOC(=O)CCCSC
InChIInChI=1S/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3
InChIKeyQNLREUZIHJHXRK-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.69
Rot. Bonds5

About ethyl 4-methylsulfanylbutanoate

ethyl 4-methylsulfanylbutanoate (PubChem CID 5463935) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is ethyl 4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-methylsulfanylbutanoate
PubChem CID5463935
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Nameethyl 4-methylsulfanylbutanoate
SMILESCCOC(=O)CCCSC
InChIInChI=1S/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3
InChIKeyQNLREUZIHJHXRK-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 4-methylsulfanylbutanoate?
The IUPAC name of ethyl 4-methylsulfanylbutanoate (CID 5463935) is ethyl 4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 4-methylsulfanylbutanoate is CCOC(=O)CCCSC.
What is the InChIKey of ethyl 4-methylsulfanylbutanoate?
The InChIKey is QNLREUZIHJHXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3.
What are the key properties of ethyl 4-methylsulfanylbutanoate?
ethyl 4-methylsulfanylbutanoate has a molecular weight of 162.25 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanylbutanoate is sourced from PubChem (CID 5463935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).