2-(butyldisulfanyl)ethyl benzoate

C13H18O2S2 — CID 101248651

IUPAC2-(butyldisulfanyl)ethyl benzoate
SMILESCCCCSSCCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O2S2/c1-2-3-10-16-17-11-9-15-13(14)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyAKPWMRCQOWAOBA-UHFFFAOYSA-N
MW270.42 g/mol
LogP4.02
Rot. Bonds8

About 2-(butyldisulfanyl)ethyl benzoate

2-(butyldisulfanyl)ethyl benzoate (PubChem CID 101248651) has the molecular formula C13H18O2S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-(butyldisulfanyl)ethyl benzoate.

Molecular Properties

Compound Name2-(butyldisulfanyl)ethyl benzoate
PubChem CID101248651
Molecular FormulaC13H18O2S2
Molecular Weight270.42 g/mol
Exact Mass270.07
IUPAC Name2-(butyldisulfanyl)ethyl benzoate
SMILESCCCCSSCCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O2S2/c1-2-3-10-16-17-11-9-15-13(14)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyAKPWMRCQOWAOBA-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(111C)butyl benzoate
CID 11994383
2-(2-hydroxyethyldisulfanyl)ethyl benzoate
CID 135307196
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
CID 162308343
CID 162308343
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
potassium;hexadecyl benzoate;hydride
CID 174392583
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of 2-(butyldisulfanyl)ethyl benzoate?
The IUPAC name of 2-(butyldisulfanyl)ethyl benzoate (CID 101248651) is 2-(butyldisulfanyl)ethyl benzoate.
What is the SMILES notation for 2-(butyldisulfanyl)ethyl benzoate?
The canonical SMILES for 2-(butyldisulfanyl)ethyl benzoate is CCCCSSCCOC(=O)c1ccccc1.
What is the InChIKey of 2-(butyldisulfanyl)ethyl benzoate?
The InChIKey is AKPWMRCQOWAOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S2/c1-2-3-10-16-17-11-9-15-13(14)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3.
What are the key properties of 2-(butyldisulfanyl)ethyl benzoate?
2-(butyldisulfanyl)ethyl benzoate has a molecular weight of 270.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butyldisulfanyl)ethyl benzoate is sourced from PubChem (CID 101248651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).