5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane

C28H38F2OS4 — CID 20621854

IUPAC5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane
SMILESC=CCC/C=C/C1SCC(C2SCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CS2)CS1
InChIInChI=1S/C28H38F2OS4/c1-3-5-6-7-8-25-32-17-22(18-33-25)28-34-15-21(16-35-28)19-9-11-20(12-10-19)23-13-14-24(31-4-2)27(30)26(23)29/h3,7-8,13-14,19-22,25,28H,1,4-6,9-12,15-18H2,2H3/b8-7+
InChIKeyXCZVGNKMNHGNMI-BQYQJAHWSA-N
MW556.88 g/mol
LogP9.00
Rot. Bonds9

About 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane

5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane (PubChem CID 20621854) has the molecular formula C28H38F2OS4 and a molecular weight of 556.88 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane.

Molecular Properties

Compound Name5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane
PubChem CID20621854
Molecular FormulaC28H38F2OS4
Molecular Weight556.88 g/mol
Exact Mass556.18
IUPAC Name5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane
SMILESC=CCC/C=C/C1SCC(C2SCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CS2)CS1
InChIInChI=1S/C28H38F2OS4/c1-3-5-6-7-8-25-32-17-22(18-33-25)28-34-15-21(16-35-28)19-9-11-20(12-10-19)23-13-14-24(31-4-2)27(30)26(23)29/h3,7-8,13-14,19-22,25,28H,1,4-6,9-12,15-18H2,2H3/b8-7+
InChIKeyXCZVGNKMNHGNMI-BQYQJAHWSA-N
XLogP9.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane?
The IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane (CID 20621854) is 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane.
What is the SMILES notation for 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane?
The canonical SMILES for 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane is C=CCC/C=C/C1SCC(C2SCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)CS2)CS1.
What is the InChIKey of 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane?
The InChIKey is XCZVGNKMNHGNMI-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H38F2OS4/c1-3-5-6-7-8-25-32-17-22(18-33-25)28-34-15-21(16-35-28)19-9-11-20(12-10-19)23-13-14-24(31-4-2)27(30)26(23)29/h3,7-8,13-14,19-22,25,28H,1,4-6,9-12,15-18H2,2H3/b8-7+.
What are the key properties of 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane?
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane has a molecular weight of 556.88 g/mol, XLogP of 9.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-[2-[(1E)-hexa-1,5-dienyl]-1,3-dithian-5-yl]-1,3-dithiane is sourced from PubChem (CID 20621854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).