5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol

C26H22S — CID 175617249

IUPAC5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol
SMILESCc1ccc(C#Cc2ccc(C#Cc3c(C)cc(C)cc3C)c(S)c2)cc1
InChIInChI=1S/C26H22S/c1-18-5-7-22(8-6-18)9-10-23-11-12-24(26(27)17-23)13-14-25-20(3)15-19(2)16-21(25)4/h5-8,11-12,15-17,27H,1-4H3
InChIKeyHHCLQTSEJFQBPJ-UHFFFAOYSA-N
MW366.53 g/mol
LogP6.01
Rot. Bonds

About 5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol

5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol (PubChem CID 175617249) has the molecular formula C26H22S and a molecular weight of 366.53 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol
PubChem CID175617249
Molecular FormulaC26H22S
Molecular Weight366.53 g/mol
Exact Mass366.14
IUPAC Name5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol
SMILESCc1ccc(C#Cc2ccc(C#Cc3c(C)cc(C)cc3C)c(S)c2)cc1
InChIInChI=1S/C26H22S/c1-18-5-7-22(8-6-18)9-10-23-11-12-24(26(27)17-23)13-14-25-20(3)15-19(2)16-21(25)4/h5-8,11-12,15-17,27H,1-4H3
InChIKeyHHCLQTSEJFQBPJ-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91012737
1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene
CID 21359675
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91320701
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
CID 158296087
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 69096697
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol?
The IUPAC name of 5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol (CID 175617249) is 5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol.
What is the SMILES notation for 5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol?
The canonical SMILES for 5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol is Cc1ccc(C#Cc2ccc(C#Cc3c(C)cc(C)cc3C)c(S)c2)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol?
The InChIKey is HHCLQTSEJFQBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22S/c1-18-5-7-22(8-6-18)9-10-23-11-12-24(26(27)17-23)13-14-25-20(3)15-19(2)16-21(25)4/h5-8,11-12,15-17,27H,1-4H3.
What are the key properties of 5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol?
5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol has a molecular weight of 366.53 g/mol, XLogP of 6.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)ethynyl]-2-[2-(2,4,6-trimethylphenyl)ethynyl]benzenethiol is sourced from PubChem (CID 175617249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).