ethyl 2-butylsulfanylacetate

C8H16O2S — CID 10749796

IUPACethyl 2-butylsulfanylacetate
SMILESCCCCSCC(=O)OCC
InChIInChI=1S/C8H16O2S/c1-3-5-6-11-7-8(9)10-4-2/h3-7H2,1-2H3
InChIKeyFYOHYVYTYGUMAZ-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.08
Rot. Bonds6

About ethyl 2-butylsulfanylacetate

ethyl 2-butylsulfanylacetate (PubChem CID 10749796) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is ethyl 2-butylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-butylsulfanylacetate
PubChem CID10749796
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Nameethyl 2-butylsulfanylacetate
SMILESCCCCSCC(=O)OCC
InChIInChI=1S/C8H16O2S/c1-3-5-6-11-7-8(9)10-4-2/h3-7H2,1-2H3
InChIKeyFYOHYVYTYGUMAZ-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 ethyl 2-butylsulfanylacetate?
The IUPAC name of ethyl 2-butylsulfanylacetate (CID 10749796) is ethyl 2-butylsulfanylacetate.
What is the SMILES notation for ethyl 2-butylsulfanylacetate?
The canonical SMILES for ethyl 2-butylsulfanylacetate is CCCCSCC(=O)OCC.
What is the InChIKey of ethyl 2-butylsulfanylacetate?
The InChIKey is FYOHYVYTYGUMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-5-6-11-7-8(9)10-4-2/h3-7H2,1-2H3.
What are the key properties of ethyl 2-butylsulfanylacetate?
ethyl 2-butylsulfanylacetate 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 ethyl 2-butylsulfanylacetate is sourced from PubChem (CID 10749796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).