ethylsulfanyl butanoate

C6H12O2S — CID 154121284

IUPACethylsulfanyl butanoate
SMILESCCCC(=O)OSCC
InChIInChI=1S/C6H12O2S/c1-3-5-6(7)8-9-4-2/h3-5H2,1-2H3
InChIKeyVJEHINPRCAOZEO-UHFFFAOYSA-N
MW148.23 g/mol
LogP2.00
Rot. Bonds4

About ethylsulfanyl butanoate

ethylsulfanyl butanoate (PubChem CID 154121284) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is ethylsulfanyl butanoate.

Molecular Properties

Compound Nameethylsulfanyl butanoate
PubChem CID154121284
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Nameethylsulfanyl butanoate
SMILESCCCC(=O)OSCC
InChIInChI=1S/C6H12O2S/c1-3-5-6(7)8-9-4-2/h3-5H2,1-2H3
InChIKeyVJEHINPRCAOZEO-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethylsulfanyl butanoate?
The IUPAC name of ethylsulfanyl butanoate (CID 154121284) is ethylsulfanyl butanoate.
What is the SMILES notation for ethylsulfanyl butanoate?
The canonical SMILES for ethylsulfanyl butanoate is CCCC(=O)OSCC.
What is the InChIKey of ethylsulfanyl butanoate?
The InChIKey is VJEHINPRCAOZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-3-5-6(7)8-9-4-2/h3-5H2,1-2H3.
What are the key properties of ethylsulfanyl butanoate?
ethylsulfanyl butanoate has a molecular weight of 148.23 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanyl butanoate is sourced from PubChem (CID 154121284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).