5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene

C17H17ClS — CID 153398149

IUPAC5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene
SMILESCc1cccc(C#Cc2cc(C(C)(C)C)sc2Cl)c1
InChIInChI=1S/C17H17ClS/c1-12-6-5-7-13(10-12)8-9-14-11-15(17(2,3)4)19-16(14)18/h5-7,10-11H,1-4H3
InChIKeyYCTYSLMRVXCCES-UHFFFAOYSA-N
MW288.84 g/mol
LogP5.41
Rot. Bonds

About 5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene

5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene (PubChem CID 153398149) has the molecular formula C17H17ClS and a molecular weight of 288.84 g/mol. Its IUPAC name is 5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene.

Molecular Properties

Compound Name5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene
PubChem CID153398149
Molecular FormulaC17H17ClS
Molecular Weight288.84 g/mol
Exact Mass288.07
IUPAC Name5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene
SMILESCc1cccc(C#Cc2cc(C(C)(C)C)sc2Cl)c1
InChIInChI=1S/C17H17ClS/c1-12-6-5-7-13(10-12)8-9-14-11-15(17(2,3)4)19-16(14)18/h5-7,10-11H,1-4H3
InChIKeyYCTYSLMRVXCCES-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.84
LogP ≤ 55.41
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 5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene?
The IUPAC name of 5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene (CID 153398149) is 5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene.
What is the SMILES notation for 5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene?
The canonical SMILES for 5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene is Cc1cccc(C#Cc2cc(C(C)(C)C)sc2Cl)c1.
What is the InChIKey of 5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene?
The InChIKey is YCTYSLMRVXCCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClS/c1-12-6-5-7-13(10-12)8-9-14-11-15(17(2,3)4)19-16(14)18/h5-7,10-11H,1-4H3.
What are the key properties of 5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene?
5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene has a molecular weight of 288.84 g/mol, XLogP of 5.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-chloro-3-[2-(3-methylphenyl)ethynyl]thiophene is sourced from PubChem (CID 153398149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).