2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane

C20H18F4S2 — CID 20621859

IUPAC2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane
SMILESC=CC1SCC(c2ccc(-c3ccc(CC)c(F)c3F)c(F)c2F)CS1
InChIInChI=1S/C20H18F4S2/c1-3-11-5-6-14(19(23)17(11)21)15-8-7-13(18(22)20(15)24)12-9-25-16(4-2)26-10-12/h4-8,12,16H,2-3,9-10H2,1H3
InChIKeyGEHUGKGHIYLHKG-UHFFFAOYSA-N
MW398.49 g/mol
LogP6.55
Rot. Bonds4

About 2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane

2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane (PubChem CID 20621859) has the molecular formula C20H18F4S2 and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane
PubChem CID20621859
Molecular FormulaC20H18F4S2
Molecular Weight398.49 g/mol
Exact Mass398.08
IUPAC Name2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane
SMILESC=CC1SCC(c2ccc(-c3ccc(CC)c(F)c3F)c(F)c2F)CS1
InChIInChI=1S/C20H18F4S2/c1-3-11-5-6-14(19(23)17(11)21)15-8-7-13(18(22)20(15)24)12-9-25-16(4-2)26-10-12/h4-8,12,16H,2-3,9-10H2,1H3
InChIKeyGEHUGKGHIYLHKG-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane?
The IUPAC name of 2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane (CID 20621859) is 2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane.
What is the SMILES notation for 2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane?
The canonical SMILES for 2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane is C=CC1SCC(c2ccc(-c3ccc(CC)c(F)c3F)c(F)c2F)CS1.
What is the InChIKey of 2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane?
The InChIKey is GEHUGKGHIYLHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4S2/c1-3-11-5-6-14(19(23)17(11)21)15-8-7-13(18(22)20(15)24)12-9-25-16(4-2)26-10-12/h4-8,12,16H,2-3,9-10H2,1H3.
What are the key properties of 2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane?
2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane has a molecular weight of 398.49 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane is sourced from PubChem (CID 20621859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).