4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione

C13H18S4 — CID 59755471

IUPAC4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione
SMILESCCCCCCCCc1c(S)c(=S)c(=S)c1=S
InChIInChI=1S/C13H18S4/c1-2-3-4-5-6-7-8-9-10(14)12(16)13(17)11(9)15/h14H,2-8H2,1H3
InChIKeyDEIAJBUHFBGYMV-UHFFFAOYSA-N
MW302.56 g/mol
LogP5.94
Rot. Bonds7

About 4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione

4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione (PubChem CID 59755471) has the molecular formula C13H18S4 and a molecular weight of 302.56 g/mol. Its IUPAC name is 4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione.

Molecular Properties

Compound Name4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione
PubChem CID59755471
Molecular FormulaC13H18S4
Molecular Weight302.56 g/mol
Exact Mass302.03
IUPAC Name4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione
SMILESCCCCCCCCc1c(S)c(=S)c(=S)c1=S
InChIInChI=1S/C13H18S4/c1-2-3-4-5-6-7-8-9-10(14)12(16)13(17)11(9)15/h14H,2-8H2,1H3
InChIKeyDEIAJBUHFBGYMV-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione?
The IUPAC name of 4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione (CID 59755471) is 4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione.
What is the SMILES notation for 4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione?
The canonical SMILES for 4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione is CCCCCCCCc1c(S)c(=S)c(=S)c1=S.
What is the InChIKey of 4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione?
The InChIKey is DEIAJBUHFBGYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S4/c1-2-3-4-5-6-7-8-9-10(14)12(16)13(17)11(9)15/h14H,2-8H2,1H3.
What are the key properties of 4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione?
4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione has a molecular weight of 302.56 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione is sourced from PubChem (CID 59755471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).