1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate

C22H30O4S2 — CID 22673215

About 1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate

1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate (PubChem CID 22673215) has the molecular formula C22H30O4S2 and a molecular weight of 422.61 g/mol. Its IUPAC name is 1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate
• PubChem CID: 22673215
• Molecular Formula: C22H30O4S2
• Molecular Weight: 422.61 g/mol
• Exact Mass: 422.16
• IUPAC Name: 1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)CSc1ccc(C)c(C)c1SCC(C)OC(=O)C(=C)C
• InChI: InChI=1S/C22H30O4S2/c1-13(2)21(23)25-16(6)11-27-19-10-9-15(5)18(8)20(19)28-12-17(7)26-22(24)14(3)4/h9-10,16-17H,1,3,11-12H2,2,4-8H3
• InChIKey: VWIGCTAKPRMCLI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 52.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.61
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate?

The IUPAC name of 1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate (CID 22673215) is 1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate.

What is the SMILES notation for 1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate?

The canonical SMILES for 1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CSc1ccc(C)c(C)c1SCC(C)OC(=O)C(=C)C.

What is the InChIKey of 1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate?

The InChIKey is VWIGCTAKPRMCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S2/c1-13(2)21(23)25-16(6)11-27-19-10-9-15(5)18(8)20(19)28-12-17(7)26-22(24)14(3)4/h9-10,16-17H,1,3,11-12H2,2,4-8H3.

What are the key properties of 1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate?

1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate has a molecular weight of 422.61 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,4-dimethyl-2-[2-(2-methylprop-2-enoyloxy)propylsulfanyl]phenyl]sulfanylpropan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 22673215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).