1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene

C25H26S — CID 132607560

IUPAC1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene
SMILESCc1ccc(SCC(/C=C/c2cccc(C)c2)c2cccc(C)c2)cc1
InChIInChI=1S/C25H26S/c1-19-10-14-25(15-11-19)26-18-24(23-9-5-7-21(3)17-23)13-12-22-8-4-6-20(2)16-22/h4-17,24H,18H2,1-3H3/b13-12+
InChIKeyMLMJGMZFYXJSGF-OUKQBFOZSA-N
MW358.55 g/mol
LogP7.20
Rot. Bonds6

About 1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene

1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene (PubChem CID 132607560) has the molecular formula C25H26S and a molecular weight of 358.55 g/mol. Its IUPAC name is 1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene
PubChem CID132607560
Molecular FormulaC25H26S
Molecular Weight358.55 g/mol
Exact Mass358.18
IUPAC Name1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene
SMILESCc1ccc(SCC(/C=C/c2cccc(C)c2)c2cccc(C)c2)cc1
InChIInChI=1S/C25H26S/c1-19-10-14-25(15-11-19)26-18-24(23-9-5-7-21(3)17-23)13-12-22-8-4-6-20(2)16-22/h4-17,24H,18H2,1-3H3/b13-12+
InChIKeyMLMJGMZFYXJSGF-OUKQBFOZSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-methyl-3-[(E)-2-(3-methylphenyl)ethenyl]benzene
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1-[(E)-3-bromoprop-1-enyl]-3-methylbenzene
CID 15662681
1,3-dimethyl-5-[4-(3-methylphenyl)-1-phenylbut-3-enyl]benzene
CID 174294452
2-(4-fluorophenyl)sulfanyl-N-methyl-1-(3-methylphenyl)ethanamine
CID 64620706
(2Z,4E)-1-(3-methylphenyl)-5-phenylpenta-2,4-dien-1-ol
CID 73292123
ethane;1-methyl-3-[(Z)-prop-1-enyl]benzene
CID 163241794
(Z)-2-(3-methylphenyl)ethenamine
CID 142266989

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene?
The IUPAC name of 1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene (CID 132607560) is 1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene is Cc1ccc(SCC(/C=C/c2cccc(C)c2)c2cccc(C)c2)cc1.
What is the InChIKey of 1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene?
The InChIKey is MLMJGMZFYXJSGF-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H26S/c1-19-10-14-25(15-11-19)26-18-24(23-9-5-7-21(3)17-23)13-12-22-8-4-6-20(2)16-22/h4-17,24H,18H2,1-3H3/b13-12+.
What are the key properties of 1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene?
1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene has a molecular weight of 358.55 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2,4-bis(3-methylphenyl)but-3-enyl]sulfanyl-4-methylbenzene is sourced from PubChem (CID 132607560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).