2-butylsulfanylethyl acetate

C8H16O2S — CID 14343747

IUPAC2-butylsulfanylethyl acetate
SMILESCCCCSCCOC(C)=O
InChIInChI=1S/C8H16O2S/c1-3-4-6-11-7-5-10-8(2)9/h3-7H2,1-2H3
InChIKeyWGWPURXUJGZGTQ-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.08
Rot. Bonds6

About 2-butylsulfanylethyl acetate

2-butylsulfanylethyl acetate (PubChem CID 14343747) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-butylsulfanylethyl acetate.

Molecular Properties

Compound Name2-butylsulfanylethyl acetate
PubChem CID14343747
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2-butylsulfanylethyl acetate
SMILESCCCCSCCOC(C)=O
InChIInChI=1S/C8H16O2S/c1-3-4-6-11-7-5-10-8(2)9/h3-7H2,1-2H3
InChIKeyWGWPURXUJGZGTQ-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.08
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 2-butylsulfanylethyl acetate?
The IUPAC name of 2-butylsulfanylethyl acetate (CID 14343747) is 2-butylsulfanylethyl acetate.
What is the SMILES notation for 2-butylsulfanylethyl acetate?
The canonical SMILES for 2-butylsulfanylethyl acetate is CCCCSCCOC(C)=O.
What is the InChIKey of 2-butylsulfanylethyl acetate?
The InChIKey is WGWPURXUJGZGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-4-6-11-7-5-10-8(2)9/h3-7H2,1-2H3.
What are the key properties of 2-butylsulfanylethyl acetate?
2-butylsulfanylethyl acetate has a molecular weight of 176.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylethyl acetate is sourced from PubChem (CID 14343747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).