1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate

C28H34O4S3 — CID 176691601

About 1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate

1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate (PubChem CID 176691601) has the molecular formula C28H34O4S3 and a molecular weight of 530.78 g/mol. Its IUPAC name is 1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate
• PubChem CID: 176691601
• Molecular Formula: C28H34O4S3
• Molecular Weight: 530.78 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)Sc1c(C)cc(Sc2cc(C)c(SC(C)OC(=O)C(=C)C)c(C)c2)cc1C
• InChI: InChI=1S/C28H34O4S3/c1-15(2)27(29)31-21(9)33-25-17(5)11-23(12-18(25)6)35-24-13-19(7)26(20(8)14-24)34-22(10)32-28(30)16(3)4/h11-14,21-22H,1,3H2,2,4-10H3
• InChIKey: FETCHLQXJQRWJE-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 52.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.78
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate?

The IUPAC name of 1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate (CID 176691601) is 1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate.

What is the SMILES notation for 1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate?

The canonical SMILES for 1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)Sc1c(C)cc(Sc2cc(C)c(SC(C)OC(=O)C(=C)C)c(C)c2)cc1C.

What is the InChIKey of 1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate?

The InChIKey is FETCHLQXJQRWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O4S3/c1-15(2)27(29)31-21(9)33-25-17(5)11-23(12-18(25)6)35-24-13-19(7)26(20(8)14-24)34-22(10)32-28(30)16(3)4/h11-14,21-22H,1,3H2,2,4-10H3.

What are the key properties of 1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate?

1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate has a molecular weight of 530.78 g/mol, XLogP of 8.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,5-dimethyl-4-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanyl-2,6-dimethylphenyl]sulfanylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 176691601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).