5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane

C13H24OS3 — CID 139832643

IUPAC5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane
SMILESCCCC1CCC(CCC2CSS(=S)O2)CC1
InChIInChI=1S/C13H24OS3/c1-2-3-11-4-6-12(7-5-11)8-9-13-10-16-17(15)14-13/h11-13H,2-10H2,1H3
InChIKeyMEXGQFARIZQFNL-UHFFFAOYSA-N
MW292.54 g/mol
LogP4.42
Rot. Bonds5

About 5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane

5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane (PubChem CID 139832643) has the molecular formula C13H24OS3 and a molecular weight of 292.54 g/mol. Its IUPAC name is 5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane.

Molecular Properties

Compound Name5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane
PubChem CID139832643
Molecular FormulaC13H24OS3
Molecular Weight292.54 g/mol
Exact Mass292.10
IUPAC Name5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane
SMILESCCCC1CCC(CCC2CSS(=S)O2)CC1
InChIInChI=1S/C13H24OS3/c1-2-3-11-4-6-12(7-5-11)8-9-13-10-16-17(15)14-13/h11-13H,2-10H2,1H3
InChIKeyMEXGQFARIZQFNL-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane?
The IUPAC name of 5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane (CID 139832643) is 5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane.
What is the SMILES notation for 5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane?
The canonical SMILES for 5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane is CCCC1CCC(CCC2CSS(=S)O2)CC1.
What is the InChIKey of 5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane?
The InChIKey is MEXGQFARIZQFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS3/c1-2-3-11-4-6-12(7-5-11)8-9-13-10-16-17(15)14-13/h11-13H,2-10H2,1H3.
What are the key properties of 5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane?
5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane has a molecular weight of 292.54 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-propylcyclohexyl)ethyl]-2-sulfanylideneoxadithiolane is sourced from PubChem (CID 139832643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).