[2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate

C30H36O4S4 — CID 22975938

IUPAC[2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(SCC1CSC(CSC(COC(=O)C(=C)C)c2ccccc2)CS1)c1ccccc1
InChIInChI=1S/C30H36O4S4/c1-21(2)29(31)33-15-27(23-11-7-5-8-12-23)37-19-25-17-36-26(18-35-25)20-38-28(16-34-30(32)22(3)4)24-13-9-6-10-14-24/h5-14,25-28H,1,3,15-20H2,2,4H3
InChIKeyLWYBFRNHKZRQJF-UHFFFAOYSA-N
MW588.88 g/mol
LogP7.39
Rot. Bonds14

About [2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate

[2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate (PubChem CID 22975938) has the molecular formula C30H36O4S4 and a molecular weight of 588.88 g/mol. Its IUPAC name is [2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate
PubChem CID22975938
Molecular FormulaC30H36O4S4
Molecular Weight588.88 g/mol
Exact Mass588.15
IUPAC Name[2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(SCC1CSC(CSC(COC(=O)C(=C)C)c2ccccc2)CS1)c1ccccc1
InChIInChI=1S/C30H36O4S4/c1-21(2)29(31)33-15-27(23-11-7-5-8-12-23)37-19-25-17-36-26(18-35-25)20-38-28(16-34-30(32)22(3)4)24-13-9-6-10-14-24/h5-14,25-28H,1,3,15-20H2,2,4H3
InChIKeyLWYBFRNHKZRQJF-UHFFFAOYSA-N
XLogP7.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate (CID 22975938) is [2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(SCC1CSC(CSC(COC(=O)C(=C)C)c2ccccc2)CS1)c1ccccc1.
What is the InChIKey of [2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate?
The InChIKey is LWYBFRNHKZRQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O4S4/c1-21(2)29(31)33-15-27(23-11-7-5-8-12-23)37-19-25-17-36-26(18-35-25)20-38-28(16-34-30(32)22(3)4)24-13-9-6-10-14-24/h5-14,25-28H,1,3,15-20H2,2,4H3.
What are the key properties of [2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate?
[2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate has a molecular weight of 588.88 g/mol, XLogP of 7.39, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[[2-(2-methylprop-2-enoyloxy)-1-phenylethyl]sulfanylmethyl]-1,4-dithian-2-yl]methylsulfanyl]-2-phenylethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 22975938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).