2,3,4-trimethyl-5-(2-phenylethynyl)thiophene

C15H14S — CID 118582739

IUPAC2,3,4-trimethyl-5-(2-phenylethynyl)thiophene
SMILESCc1sc(C#Cc2ccccc2)c(C)c1C
InChIInChI=1S/C15H14S/c1-11-12(2)15(16-13(11)3)10-9-14-7-5-4-6-8-14/h4-8H,1-3H3
InChIKeyBIHANZXVBRDQIQ-UHFFFAOYSA-N
MW226.34 g/mol
LogP4.07
Rot. Bonds

About 2,3,4-trimethyl-5-(2-phenylethynyl)thiophene

2,3,4-trimethyl-5-(2-phenylethynyl)thiophene (PubChem CID 118582739) has the molecular formula C15H14S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2,3,4-trimethyl-5-(2-phenylethynyl)thiophene.

Molecular Properties

Compound Name2,3,4-trimethyl-5-(2-phenylethynyl)thiophene
PubChem CID118582739
Molecular FormulaC15H14S
Molecular Weight226.34 g/mol
Exact Mass226.08
IUPAC Name2,3,4-trimethyl-5-(2-phenylethynyl)thiophene
SMILESCc1sc(C#Cc2ccccc2)c(C)c1C
InChIInChI=1S/C15H14S/c1-11-12(2)15(16-13(11)3)10-9-14-7-5-4-6-8-14/h4-8H,1-3H3
InChIKeyBIHANZXVBRDQIQ-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 54.07
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

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
CID 21461448
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
3,7-dimethyl-2,8-bis(2-phenylethynyl)dibenzothiophene
CID 58849568
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3,4,5-trimethylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 145151446
CID 89125579
CID 89125579
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354
3-methyl-4-(2-phenylethynyl)thiophene
CID 163488633

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-5-(2-phenylethynyl)thiophene?
The IUPAC name of 2,3,4-trimethyl-5-(2-phenylethynyl)thiophene (CID 118582739) is 2,3,4-trimethyl-5-(2-phenylethynyl)thiophene.
What is the SMILES notation for 2,3,4-trimethyl-5-(2-phenylethynyl)thiophene?
The canonical SMILES for 2,3,4-trimethyl-5-(2-phenylethynyl)thiophene is Cc1sc(C#Cc2ccccc2)c(C)c1C.
What is the InChIKey of 2,3,4-trimethyl-5-(2-phenylethynyl)thiophene?
The InChIKey is BIHANZXVBRDQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14S/c1-11-12(2)15(16-13(11)3)10-9-14-7-5-4-6-8-14/h4-8H,1-3H3.
What are the key properties of 2,3,4-trimethyl-5-(2-phenylethynyl)thiophene?
2,3,4-trimethyl-5-(2-phenylethynyl)thiophene has a molecular weight of 226.34 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-5-(2-phenylethynyl)thiophene is sourced from PubChem (CID 118582739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).