1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene

C18H14S — CID 71614566

IUPAC1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
SMILESCc1ccc(C#CSC#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C18H14S/c1-15-3-7-17(8-4-15)11-13-19-14-12-18-9-5-16(2)6-10-18/h3-10H,1-2H3
InChIKeyUKUPHIXKUWOTKP-UHFFFAOYSA-N
MW262.38 g/mol
LogP4.35
Rot. Bonds

About 1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene

1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene (PubChem CID 71614566) has the molecular formula C18H14S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
PubChem CID71614566
Molecular FormulaC18H14S
Molecular Weight262.38 g/mol
Exact Mass262.08
IUPAC Name1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
SMILESCc1ccc(C#CSC#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C18H14S/c1-15-3-7-17(8-4-15)11-13-19-14-12-18-9-5-16(2)6-10-18/h3-10H,1-2H3
InChIKeyUKUPHIXKUWOTKP-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
CID 157266886
2-(4-methylphenyl)ethyneselenolate
CID 12921639
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
1-fluoro-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 20700580
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene
CID 159451604
1-methyl-4-(3-methylbut-1-ynyl)benzene
CID 12861406
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
trimethyl-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]silane
CID 66777028

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene?
The IUPAC name of 1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene (CID 71614566) is 1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene.
What is the SMILES notation for 1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene?
The canonical SMILES for 1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene is Cc1ccc(C#CSC#Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene?
The InChIKey is UKUPHIXKUWOTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14S/c1-15-3-7-17(8-4-15)11-13-19-14-12-18-9-5-16(2)6-10-18/h3-10H,1-2H3.
What are the key properties of 1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene?
1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene has a molecular weight of 262.38 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene is sourced from PubChem (CID 71614566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).