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

C24H32F2OS6 — CID 20621882

IUPAC5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane
SMILESCC/C=C/C1CSC(C2CSC(C3CSC(c4ccc(OCC)c(F)c4F)SC3)SC2)SC1
InChIInChI=1S/C24H32F2OS6/c1-3-5-6-15-9-28-22(29-10-15)16-11-30-23(31-12-16)17-13-32-24(33-14-17)18-7-8-19(27-4-2)21(26)20(18)25/h5-8,15-17,22-24H,3-4,9-14H2,1-2H3/b6-5+
InChIKeyKVYQQYNULXRQSZ-AATRIKPKSA-N
MW566.92 g/mol
LogP8.27
Rot. Bonds7

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

5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane (PubChem CID 20621882) has the molecular formula C24H32F2OS6 and a molecular weight of 566.92 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane
PubChem CID20621882
Molecular FormulaC24H32F2OS6
Molecular Weight566.92 g/mol
Exact Mass566.07
IUPAC Name5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane
SMILESCC/C=C/C1CSC(C2CSC(C3CSC(c4ccc(OCC)c(F)c4F)SC3)SC2)SC1
InChIInChI=1S/C24H32F2OS6/c1-3-5-6-15-9-28-22(29-10-15)16-11-30-23(31-12-16)17-13-32-24(33-14-17)18-7-8-19(27-4-2)21(26)20(18)25/h5-8,15-17,22-24H,3-4,9-14H2,1-2H3/b6-5+
InChIKeyKVYQQYNULXRQSZ-AATRIKPKSA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.92
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane?
The IUPAC name of 5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane (CID 20621882) is 5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane.
What is the SMILES notation for 5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane?
The canonical SMILES for 5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane is CC/C=C/C1CSC(C2CSC(C3CSC(c4ccc(OCC)c(F)c4F)SC3)SC2)SC1.
What is the InChIKey of 5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane?
The InChIKey is KVYQQYNULXRQSZ-AATRIKPKSA-N. The full InChI is InChI=1S/C24H32F2OS6/c1-3-5-6-15-9-28-22(29-10-15)16-11-30-23(31-12-16)17-13-32-24(33-14-17)18-7-8-19(27-4-2)21(26)20(18)25/h5-8,15-17,22-24H,3-4,9-14H2,1-2H3/b6-5+.
What are the key properties of 5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane?
5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane has a molecular weight of 566.92 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-2-[2-[2-(4-ethoxy-2,3-difluorophenyl)-1,3-dithian-5-yl]-1,3-dithian-5-yl]-1,3-dithiane is sourced from PubChem (CID 20621882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).