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

C28H40F2OS2 — CID 20621814

IUPAC2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane
SMILESC=CCCC1SCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)CS1
InChIInChI=1S/C28H40F2OS2/c1-3-5-6-26-32-17-23(18-33-26)21-9-7-19(8-10-21)20-11-13-22(14-12-20)24-15-16-25(31-4-2)28(30)27(24)29/h3,15-16,19-23,26H,1,4-14,17-18H2,2H3
InChIKeyROEBYKODVLYMOX-UHFFFAOYSA-N
MW494.76 g/mol
LogP8.83
Rot. Bonds8

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

2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane (PubChem CID 20621814) has the molecular formula C28H40F2OS2 and a molecular weight of 494.76 g/mol. Its IUPAC name is 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane.

Molecular Properties

Compound Name2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane
PubChem CID20621814
Molecular FormulaC28H40F2OS2
Molecular Weight494.76 g/mol
Exact Mass494.25
IUPAC Name2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane
SMILESC=CCCC1SCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)CS1
InChIInChI=1S/C28H40F2OS2/c1-3-5-6-26-32-17-23(18-33-26)21-9-7-19(8-10-21)20-11-13-22(14-12-20)24-15-16-25(31-4-2)28(30)27(24)29/h3,15-16,19-23,26H,1,4-14,17-18H2,2H3
InChIKeyROEBYKODVLYMOX-UHFFFAOYSA-N
XLogP8.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 58.83
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-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane?
The IUPAC name of 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane (CID 20621814) is 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane.
What is the SMILES notation for 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane?
The canonical SMILES for 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane is C=CCCC1SCC(C2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CC2)CS1.
What is the InChIKey of 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane?
The InChIKey is ROEBYKODVLYMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2OS2/c1-3-5-6-26-32-17-23(18-33-26)21-9-7-19(8-10-21)20-11-13-22(14-12-20)24-15-16-25(31-4-2)28(30)27(24)29/h3,15-16,19-23,26H,1,4-14,17-18H2,2H3.
What are the key properties of 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane?
2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane has a molecular weight of 494.76 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-1,3-dithiane is sourced from PubChem (CID 20621814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).