1-sulfanylethyl hexanoate

C8H16O2S — CID 22183068

IUPAC1-sulfanylethyl hexanoate
SMILESCCCCCC(=O)OC(C)S
InChIInChI=1S/C8H16O2S/c1-3-4-5-6-8(9)10-7(2)11/h7,11H,3-6H2,1-2H3
InChIKeyMSLPKXLRGIIEJM-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.39
Rot. Bonds5

About 1-sulfanylethyl hexanoate

1-sulfanylethyl hexanoate (PubChem CID 22183068) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-sulfanylethyl hexanoate.

Molecular Properties

Compound Name1-sulfanylethyl hexanoate
PubChem CID22183068
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name1-sulfanylethyl hexanoate
SMILESCCCCCC(=O)OC(C)S
InChIInChI=1S/C8H16O2S/c1-3-4-5-6-8(9)10-7(2)11/h7,11H,3-6H2,1-2H3
InChIKeyMSLPKXLRGIIEJM-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylethyl hexanoate?
The IUPAC name of 1-sulfanylethyl hexanoate (CID 22183068) is 1-sulfanylethyl hexanoate.
What is the SMILES notation for 1-sulfanylethyl hexanoate?
The canonical SMILES for 1-sulfanylethyl hexanoate is CCCCCC(=O)OC(C)S.
What is the InChIKey of 1-sulfanylethyl hexanoate?
The InChIKey is MSLPKXLRGIIEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-4-5-6-8(9)10-7(2)11/h7,11H,3-6H2,1-2H3.
What are the key properties of 1-sulfanylethyl hexanoate?
1-sulfanylethyl hexanoate has a molecular weight of 176.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylethyl hexanoate is sourced from PubChem (CID 22183068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).