1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene

C25H22S — CID 134952841

IUPAC1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene
SMILESCc1ccc(C#CC=C(Sc2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H22S/c1-19-7-13-22(14-8-19)5-4-6-25(23-15-9-20(2)10-16-23)26-24-17-11-21(3)12-18-24/h6-18H,1-3H3
InChIKeyPIMPYSBNDWKLFH-UHFFFAOYSA-N
MW354.52 g/mol
LogP6.80
Rot. Bonds3

About 1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene

1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene (PubChem CID 134952841) has the molecular formula C25H22S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene
PubChem CID134952841
Molecular FormulaC25H22S
Molecular Weight354.52 g/mol
Exact Mass354.14
IUPAC Name1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene
SMILESCc1ccc(C#CC=C(Sc2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H22S/c1-19-7-13-22(14-8-19)5-4-6-25(23-15-9-20(2)10-16-23)26-24-17-11-21(3)12-18-24/h6-18H,1-3H3
InChIKeyPIMPYSBNDWKLFH-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene?
The IUPAC name of 1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene (CID 134952841) is 1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene.
What is the SMILES notation for 1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene?
The canonical SMILES for 1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene is Cc1ccc(C#CC=C(Sc2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene?
The InChIKey is PIMPYSBNDWKLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22S/c1-19-7-13-22(14-8-19)5-4-6-25(23-15-9-20(2)10-16-23)26-24-17-11-21(3)12-18-24/h6-18H,1-3H3.
What are the key properties of 1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene?
1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene has a molecular weight of 354.52 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,4-bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene is sourced from PubChem (CID 134952841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).