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

C21H28F2OS2 — CID 20621795

IUPAC2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane
SMILESC/C=C/C1CCC(C2CSC(c3ccc(OCC)c(F)c3F)SC2)CC1
InChIInChI=1S/C21H28F2OS2/c1-3-5-14-6-8-15(9-7-14)16-12-25-21(26-13-16)17-10-11-18(24-4-2)20(23)19(17)22/h3,5,10-11,14-16,21H,4,6-9,12-13H2,1-2H3/b5-3+
InChIKeyFNUWHEJHLFUXDL-HWKANZROSA-N
MW398.58 g/mol
LogP6.84
Rot. Bonds5

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

2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane (PubChem CID 20621795) has the molecular formula C21H28F2OS2 and a molecular weight of 398.58 g/mol. Its IUPAC name is 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane.

Molecular Properties

Compound Name2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane
PubChem CID20621795
Molecular FormulaC21H28F2OS2
Molecular Weight398.58 g/mol
Exact Mass398.15
IUPAC Name2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane
SMILESC/C=C/C1CCC(C2CSC(c3ccc(OCC)c(F)c3F)SC2)CC1
InChIInChI=1S/C21H28F2OS2/c1-3-5-14-6-8-15(9-7-14)16-12-25-21(26-13-16)17-10-11-18(24-4-2)20(23)19(17)22/h3,5,10-11,14-16,21H,4,6-9,12-13H2,1-2H3/b5-3+
InChIKeyFNUWHEJHLFUXDL-HWKANZROSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440399
5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021249
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440385
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]-1,3-dioxane
CID 20621793
1-(2,2-difluoroethoxy)-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 175685885
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440427
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 77470994
2,3-difluoro-1-methanidyloxy-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene;bis(vanadium)
CID 59523710

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane?
The IUPAC name of 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane (CID 20621795) is 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane.
What is the SMILES notation for 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane?
The canonical SMILES for 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane is C/C=C/C1CCC(C2CSC(c3ccc(OCC)c(F)c3F)SC2)CC1.
What is the InChIKey of 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane?
The InChIKey is FNUWHEJHLFUXDL-HWKANZROSA-N. The full InChI is InChI=1S/C21H28F2OS2/c1-3-5-14-6-8-15(9-7-14)16-12-25-21(26-13-16)17-10-11-18(24-4-2)20(23)19(17)22/h3,5,10-11,14-16,21H,4,6-9,12-13H2,1-2H3/b5-3+.
What are the key properties of 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane?
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane has a molecular weight of 398.58 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2,3-difluorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dithiane is sourced from PubChem (CID 20621795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).