4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol

C29H56S8 — CID 162089308

IUPAC4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol
SMILESC=CC1CC=CCC1.CCCSCCS.SCCSCCSCCC1CCC(SCCSCCS)CC1
InChIInChI=1S/C16H32S6.C8H12.C5H12S2/c17-6-9-20-12-11-19-8-5-15-1-3-16(4-2-15)22-14-13-21-10-7-18;1-2-8-6-4-3-5-7-8;1-2-4-7-5-3-6/h15-18H,1-14H2;2-4,8H,1,5-7H2;6H,2-5H2,1H3
InChIKeyZDJRLYPPAROBLZ-UHFFFAOYSA-N
MW661.30 g/mol
LogP10.32
Rot. Bonds19

About 4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol

4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol (PubChem CID 162089308) has the molecular formula C29H56S8 and a molecular weight of 661.30 g/mol. Its IUPAC name is 4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol.

Molecular Properties

Compound Name4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol
PubChem CID162089308
Molecular FormulaC29H56S8
Molecular Weight661.30 g/mol
Exact Mass660.21
IUPAC Name4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol
SMILESC=CC1CC=CCC1.CCCSCCS.SCCSCCSCCC1CCC(SCCSCCS)CC1
InChIInChI=1S/C16H32S6.C8H12.C5H12S2/c17-6-9-20-12-11-19-8-5-15-1-3-16(4-2-15)22-14-13-21-10-7-18;1-2-8-6-4-3-5-7-8;1-2-4-7-5-3-6/h15-18H,1-14H2;2-4,8H,1,5-7H2;6H,2-5H2,1H3
InChIKeyZDJRLYPPAROBLZ-UHFFFAOYSA-N
XLogP10.32
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.30
LogP ≤ 510.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol?
The IUPAC name of 4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol (CID 162089308) is 4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol.
What is the SMILES notation for 4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol?
The canonical SMILES for 4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol is C=CC1CC=CCC1.CCCSCCS.SCCSCCSCCC1CCC(SCCSCCS)CC1.
What is the InChIKey of 4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol?
The InChIKey is ZDJRLYPPAROBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32S6.C8H12.C5H12S2/c17-6-9-20-12-11-19-8-5-15-1-3-16(4-2-15)22-14-13-21-10-7-18;1-2-8-6-4-3-5-7-8;1-2-4-7-5-3-6/h15-18H,1-14H2;2-4,8H,1,5-7H2;6H,2-5H2,1H3.
What are the key properties of 4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol?
4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol has a molecular weight of 661.30 g/mol, XLogP of 10.32, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylcyclohexene;2-propylsulfanylethanethiol;2-[2-[2-[4-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]cyclohexyl]ethylsulfanyl]ethylsulfanyl]ethanethiol is sourced from PubChem (CID 162089308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).