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

C28H30O5S4 — CID 22602068

IUPAC[2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CSC(c2ccccc2Oc2ccccc2C2SCC(COC(=O)C(=C)C)S2)S1
InChIInChI=1S/C28H30O5S4/c1-17(2)25(29)31-13-19-15-34-27(36-19)21-9-5-7-11-23(21)33-24-12-8-6-10-22(24)28-35-16-20(37-28)14-32-26(30)18(3)4/h5-12,19-20,27-28H,1,3,13-16H2,2,4H3
InChIKeyRKOPNLAJDACHJR-UHFFFAOYSA-N
MW574.81 g/mol
LogP7.41
Rot. Bonds10

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

[2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate (PubChem CID 22602068) has the molecular formula C28H30O5S4 and a molecular weight of 574.81 g/mol. Its IUPAC name is [2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
PubChem CID22602068
Molecular FormulaC28H30O5S4
Molecular Weight574.81 g/mol
Exact Mass574.10
IUPAC Name[2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CSC(c2ccccc2Oc2ccccc2C2SCC(COC(=O)C(=C)C)S2)S1
InChIInChI=1S/C28H30O5S4/c1-17(2)25(29)31-13-19-15-34-27(36-19)21-9-5-7-11-23(21)33-24-12-8-6-10-22(24)28-35-16-20(37-28)14-32-26(30)18(3)4/h5-12,19-20,27-28H,1,3,13-16H2,2,4H3
InChIKeyRKOPNLAJDACHJR-UHFFFAOYSA-N
XLogP7.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate (CID 22602068) is [2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CSC(c2ccccc2Oc2ccccc2C2SCC(COC(=O)C(=C)C)S2)S1.
What is the InChIKey of [2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate?
The InChIKey is RKOPNLAJDACHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O5S4/c1-17(2)25(29)31-13-19-15-34-27(36-19)21-9-5-7-11-23(21)33-24-12-8-6-10-22(24)28-35-16-20(37-28)14-32-26(30)18(3)4/h5-12,19-20,27-28H,1,3,13-16H2,2,4H3.
What are the key properties of [2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate?
[2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate has a molecular weight of 574.81 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]phenoxy]phenyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 22602068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).