[2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate

C20H22O4S4 — CID 22602293

IUPAC[2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CSC(c2cccc(C3SCC(COC(=O)C=C)S3)c2)S1
InChIInChI=1S/C20H22O4S4/c1-3-17(21)23-9-15-11-25-19(27-15)13-6-5-7-14(8-13)20-26-12-16(28-20)10-24-18(22)4-2/h3-8,15-16,19-20H,1-2,9-12H2
InChIKeyWYSFLOSVRATLED-UHFFFAOYSA-N
MW454.66 g/mol
LogP4.84
Rot. Bonds8

About [2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate

[2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate (PubChem CID 22602293) has the molecular formula C20H22O4S4 and a molecular weight of 454.66 g/mol. Its IUPAC name is [2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
PubChem CID22602293
Molecular FormulaC20H22O4S4
Molecular Weight454.66 g/mol
Exact Mass454.04
IUPAC Name[2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1CSC(c2cccc(C3SCC(COC(=O)C=C)S3)c2)S1
InChIInChI=1S/C20H22O4S4/c1-3-17(21)23-9-15-11-25-19(27-15)13-6-5-7-14(8-13)20-26-12-16(28-20)10-24-18(22)4-2/h3-8,15-16,19-20H,1-2,9-12H2
InChIKeyWYSFLOSVRATLED-UHFFFAOYSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[3-[4-(hydroxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanol
CID 22602311
[2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 87796163
[2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602060
(2-phenyl-1,3-dithiolan-4-yl)methylsulfanylmethyl 2-methylprop-2-enoate
CID 22670288
[2-[butylsulfanyl-[4-[butylsulfanyl-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methyl]cyclohexyl]methyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 87796229
S-[[2-(4-tert-butylphenyl)-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22670216
S-[(2-naphthalen-1-yl-1,3-dithiolan-4-yl)methyl] prop-2-enethioate
CID 22670114
2-(4-phenyloxetan-2-yl)ethyl prop-2-enoate
CID 141157512
2-(4-phenylcyclohexyl)oxyethyl prop-2-enoate
CID 171717408
2-(3-hydroxyphenoxy)ethyl prop-2-enoate
CID 57126182
2-[butyl-[[butyl-[2-(thiiran-2-ylmethoxy)ethyl]amino]disulfanyl]amino]ethyl prop-2-enoate
CID 170107981
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
The IUPAC name of [2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate (CID 22602293) is [2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate.
What is the SMILES notation for [2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
The canonical SMILES for [2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate is C=CC(=O)OCC1CSC(c2cccc(C3SCC(COC(=O)C=C)S3)c2)S1.
What is the InChIKey of [2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
The InChIKey is WYSFLOSVRATLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S4/c1-3-17(21)23-9-15-11-25-19(27-15)13-6-5-7-14(8-13)20-26-12-16(28-20)10-24-18(22)4-2/h3-8,15-16,19-20H,1-2,9-12H2.
What are the key properties of [2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate?
[2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate has a molecular weight of 454.66 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate is sourced from PubChem (CID 22602293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).