2- (Phenylethynyl) thiophene

CAT: 0127-OR315660-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR315660-01Size:100 mg

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CAS Number

4805-17-8

MDL Number

MFCD00757537

Purity

98%

Smiles

C1ccc(cc1)C#Cc2cccs2

Chemical Information

Thiophene, 2-(phenylethynyl)-

CAS Number	4805-17-8
PubChem CID	1238176
IUPAC Name	2-(2-phenylethynyl)thiophene
Molecular Formula	C12H8S
Molecular Weight	184.26
XLogP	3.7
Topological Polar Surface Area	28.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	214

SMILES

C1=CC=C(C=C1)C#CC2=CC=CS2

InChI

InChI=1S/C12H8S/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-12/h1-7,10H

InChIKey

VFSMPIIWVPBPLL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4805-17-8

CID: 1238176

Formula: C12H8S

MW: 184.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	184.26
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	184.03467143
Monoisotopic Mass	184.03467143
Topological Polar Surface Area	28.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	214
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR315661	3- (Phenylethynyl) thiophene
OR3907	4- (Phenylethynyl) thiophene-2-carboxaldehyde
OR3911	5- (Phenylethynyl) thiophene-2-carboxaldehyde
OR1053833-01	2- (Phenylethynyl) phenol
OR1098062	2- (Phenylethynyl) benzonitrile
OR1101467-01	2-[ (E) -2-Phenylethenyl] Thiophene
OR1098809-01	α- (2-Phenylethynyl) cyclopropanemethanol
OR958562-01	2- (Phenylethynyl) benzaldehyde
OR315658	2- (Phenylethynyl) pyridine
OR1094514-01	α- (2-Phenylethynyl) cyclopentanemethanol

Catalog	Name
sc-256868	5- (Phenylethynyl) thiophene-2-carboxaldehyde
AL BE 0360-01	5- (2-phenylethynyl) thiophene-2-carboxylic acid
RG-E140946-01	(phenylethynyl) copper
BCA62444-01	3- (phenylethynyl) aniline
sc-266833	3-Phenylethynyl-benzonitrile
sc-485877	Diphenylbis (phenylethynyl) silane
sc-267735	4-Phenylethynyl-benzonitrile
sc-229591	Trimethyl (phenylethynyl) tin
FT137330-01	Tributyl (phenylethynyl) tin
GTR19254195-01	2- (phenylethynyl) aniline