4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene

C31H50S3 — CID 126604796

IUPAC4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene
SMILESC=CC1CCC(CSC(/C=C\C(C)SC2=CCC(SCC3CCC(C=C)CC3)CC2)CC)CC1
InChIInChI=1S/C31H50S3/c1-5-25-9-13-27(14-10-25)22-32-29(7-3)17-8-24(4)34-31-20-18-30(19-21-31)33-23-28-15-11-26(6-2)12-16-28/h5-6,8,17,20,24-30H,1-2,7,9-16,18-19,21-23H2,3-4H3/b17-8-
InChIKeyRUXYSJMPPVYBEI-IUXPMGMMSA-N
MW518.94 g/mol
LogP10.33
Rot. Bonds13

About 4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene

4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene (PubChem CID 126604796) has the molecular formula C31H50S3 and a molecular weight of 518.94 g/mol. Its IUPAC name is 4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene.

Molecular Properties

Compound Name4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene
PubChem CID126604796
Molecular FormulaC31H50S3
Molecular Weight518.94 g/mol
Exact Mass518.31
IUPAC Name4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene
SMILESC=CC1CCC(CSC(/C=C\C(C)SC2=CCC(SCC3CCC(C=C)CC3)CC2)CC)CC1
InChIInChI=1S/C31H50S3/c1-5-25-9-13-27(14-10-25)22-32-29(7-3)17-8-24(4)34-31-20-18-30(19-21-31)33-23-28-15-11-26(6-2)12-16-28/h5-6,8,17,20,24-30H,1-2,7,9-16,18-19,21-23H2,3-4H3/b17-8-
InChIKeyRUXYSJMPPVYBEI-IUXPMGMMSA-N
XLogP10.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.94
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene?
The IUPAC name of 4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene (CID 126604796) is 4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene.
What is the SMILES notation for 4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene?
The canonical SMILES for 4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene is C=CC1CCC(CSC(/C=C\C(C)SC2=CCC(SCC3CCC(C=C)CC3)CC2)CC)CC1.
What is the InChIKey of 4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene?
The InChIKey is RUXYSJMPPVYBEI-IUXPMGMMSA-N. The full InChI is InChI=1S/C31H50S3/c1-5-25-9-13-27(14-10-25)22-32-29(7-3)17-8-24(4)34-31-20-18-30(19-21-31)33-23-28-15-11-26(6-2)12-16-28/h5-6,8,17,20,24-30H,1-2,7,9-16,18-19,21-23H2,3-4H3/b17-8-.
What are the key properties of 4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene?
4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene has a molecular weight of 518.94 g/mol, XLogP of 10.33, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethenylcyclohexyl)methylsulfanyl]-1-[(Z)-5-[(4-ethenylcyclohexyl)methylsulfanyl]hept-3-en-2-yl]sulfanylcyclohexene is sourced from PubChem (CID 126604796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).