2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane

C23H30F4OS2 — CID 122500566

IUPAC2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane
SMILESCCCOCCC1CSC(C2CCC(c3cc(F)c(C=C(F)F)c(F)c3)CC2)SC1
InChIInChI=1S/C23H30F4OS2/c1-2-8-28-9-7-15-13-29-23(30-14-15)17-5-3-16(4-6-17)18-10-20(24)19(12-22(26)27)21(25)11-18/h10-12,15-17,23H,2-9,13-14H2,1H3
InChIKeySVYKVBHCFWPQED-UHFFFAOYSA-N
MW462.62 g/mol
LogP7.72
Rot. Bonds8

About 2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane

2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane (PubChem CID 122500566) has the molecular formula C23H30F4OS2 and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane.

Molecular Properties

Compound Name2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane
PubChem CID122500566
Molecular FormulaC23H30F4OS2
Molecular Weight462.62 g/mol
Exact Mass462.17
IUPAC Name2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane
SMILESCCCOCCC1CSC(C2CCC(c3cc(F)c(C=C(F)F)c(F)c3)CC2)SC1
InChIInChI=1S/C23H30F4OS2/c1-2-8-28-9-7-15-13-29-23(30-14-15)17-5-3-16(4-6-17)18-10-20(24)19(12-22(26)27)21(25)11-18/h10-12,15-17,23H,2-9,13-14H2,1H3
InChIKeySVYKVBHCFWPQED-UHFFFAOYSA-N
XLogP7.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane?
The IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane (CID 122500566) is 2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane.
What is the SMILES notation for 2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane?
The canonical SMILES for 2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane is CCCOCCC1CSC(C2CCC(c3cc(F)c(C=C(F)F)c(F)c3)CC2)SC1.
What is the InChIKey of 2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane?
The InChIKey is SVYKVBHCFWPQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4OS2/c1-2-8-28-9-7-15-13-29-23(30-14-15)17-5-3-16(4-6-17)18-10-20(24)19(12-22(26)27)21(25)11-18/h10-12,15-17,23H,2-9,13-14H2,1H3.
What are the key properties of 2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane?
2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane has a molecular weight of 462.62 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-difluoroethenyl)-3,5-difluorophenyl]cyclohexyl]-5-(2-propoxyethyl)-1,3-dithiane is sourced from PubChem (CID 122500566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).