2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate

C24H26O4S3 — CID 19777098

IUPAC2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccc(Sc2ccc(SCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C24H26O4S3/c1-17(2)23(25)27-13-15-29-19-5-9-21(10-6-19)31-22-11-7-20(8-12-22)30-16-14-28-24(26)18(3)4/h5-12H,1,3,13-16H2,2,4H3
InChIKeyDRQHASQFTQIGRQ-UHFFFAOYSA-N
MW474.67 g/mol
LogP6.26
Rot. Bonds12

About 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate

2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate (PubChem CID 19777098) has the molecular formula C24H26O4S3 and a molecular weight of 474.67 g/mol. Its IUPAC name is 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate
PubChem CID19777098
Molecular FormulaC24H26O4S3
Molecular Weight474.67 g/mol
Exact Mass474.10
IUPAC Name2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccc(Sc2ccc(SCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C24H26O4S3/c1-17(2)23(25)27-13-15-29-19-5-9-21(10-6-19)31-22-11-7-20(8-12-22)30-16-14-28-24(26)18(3)4/h5-12H,1,3,13-16H2,2,4H3
InChIKeyDRQHASQFTQIGRQ-UHFFFAOYSA-N
XLogP6.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate (CID 19777098) is 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSc1ccc(Sc2ccc(SCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate?
The InChIKey is DRQHASQFTQIGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4S3/c1-17(2)23(25)27-13-15-29-19-5-9-21(10-6-19)31-22-11-7-20(8-12-22)30-16-14-28-24(26)18(3)4/h5-12H,1,3,13-16H2,2,4H3.
What are the key properties of 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate?
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate has a molecular weight of 474.67 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]sulfanylphenyl]sulfanylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 19777098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).