2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate

C25H30O4S2 — CID 19020026

IUPAC2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccc(/C=C/c2ccc(S(=O)(=O)CC(C)CC)cc2)cc1
InChIInChI=1S/C25H30O4S2/c1-5-20(4)18-31(27,28)24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)30-17-16-29-25(26)19(2)3/h6-15,20H,2,5,16-18H2,1,3-4H3/b7-6+
InChIKeyIHDMMPHIRMKQQO-VOTSOKGWSA-N
MW458.65 g/mol
LogP5.89
Rot. Bonds11

About 2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate

2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate (PubChem CID 19020026) has the molecular formula C25H30O4S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
PubChem CID19020026
Molecular FormulaC25H30O4S2
Molecular Weight458.65 g/mol
Exact Mass458.16
IUPAC Name2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccc(/C=C/c2ccc(S(=O)(=O)CC(C)CC)cc2)cc1
InChIInChI=1S/C25H30O4S2/c1-5-20(4)18-31(27,28)24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)30-17-16-29-25(26)19(2)3/h6-15,20H,2,5,16-18H2,1,3-4H3/b7-6+
InChIKeyIHDMMPHIRMKQQO-VOTSOKGWSA-N
XLogP5.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 54075363
[1-[4-[2-[4-[(2R)-2-methylbutyl]sulfonylphenyl]ethenyl]phenyl]piperidin-4-yl] 2-methylprop-2-enoate
CID 54355633
2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate
CID 57001290
2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 66808695
2-[2-[2-[4-methyl-5-(4-methylphenyl)sulfonylpentoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 172829854
2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid
CID 57262237
4-(2-methylbutylsulfonyl)aniline
CID 62105526
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 19020041
2-[5-[(2R)-2-methylbutyl]sulfonyl-2-phenyldiazenylphenyl]sulfanylethyl prop-2-enoate
CID 57239842
2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate
CID 102120019
6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate
CID 19020043
2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate
CID 165383428

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate (CID 19020026) is 2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSc1ccc(/C=C/c2ccc(S(=O)(=O)CC(C)CC)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate?
The InChIKey is IHDMMPHIRMKQQO-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H30O4S2/c1-5-20(4)18-31(27,28)24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)30-17-16-29-25(26)19(2)3/h6-15,20H,2,5,16-18H2,1,3-4H3/b7-6+.
What are the key properties of 2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate?
2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate has a molecular weight of 458.65 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-(2-methylbutylsulfonyl)phenyl]ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 19020026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).