2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane

C26H36F2OS2 — CID 20621856

IUPAC2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane
SMILESC=CC1CCC(C2SCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CS2)CC1
InChIInChI=1S/C26H36F2OS2/c1-3-17-5-7-20(8-6-17)26-30-15-21(16-31-26)18-9-11-19(12-10-18)22-13-14-23(29-4-2)25(28)24(22)27/h3,13-14,17-21,26H,1,4-12,15-16H2,2H3
InChIKeyUJYORFVLSJBUPU-UHFFFAOYSA-N
MW466.70 g/mol
LogP8.05
Rot. Bonds6

About 2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane

2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane (PubChem CID 20621856) has the molecular formula C26H36F2OS2 and a molecular weight of 466.70 g/mol. Its IUPAC name is 2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane.

Molecular Properties

Compound Name2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane
PubChem CID20621856
Molecular FormulaC26H36F2OS2
Molecular Weight466.70 g/mol
Exact Mass466.22
IUPAC Name2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane
SMILESC=CC1CCC(C2SCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CS2)CC1
InChIInChI=1S/C26H36F2OS2/c1-3-17-5-7-20(8-6-17)26-30-15-21(16-31-26)18-9-11-19(12-10-18)22-13-14-23(29-4-2)25(28)24(22)27/h3,13-14,17-21,26H,1,4-12,15-16H2,2H3
InChIKeyUJYORFVLSJBUPU-UHFFFAOYSA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 58.05
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 2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane?
The IUPAC name of 2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane (CID 20621856) is 2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane.
What is the SMILES notation for 2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane?
The canonical SMILES for 2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane is C=CC1CCC(C2SCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CS2)CC1.
What is the InChIKey of 2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane?
The InChIKey is UJYORFVLSJBUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2OS2/c1-3-17-5-7-20(8-6-17)26-30-15-21(16-31-26)18-9-11-19(12-10-18)22-13-14-23(29-4-2)25(28)24(22)27/h3,13-14,17-21,26H,1,4-12,15-16H2,2H3.
What are the key properties of 2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane?
2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane has a molecular weight of 466.70 g/mol, XLogP of 8.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylcyclohexyl)-5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-1,3-dithiane is sourced from PubChem (CID 20621856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).