3- (Phenylethynyl) thiophene

CAT: 0127-OR315661Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

131423-29-5

MDL Number

MFCD00962861

Purity

=95%

Smiles

C1ccc(cc1)C#Cc2ccsc2

Chemical Information

Thiophene, 3-(phenylethynyl)-

CAS Number	131423-29-5
PubChem CID	3777937
IUPAC Name	3-(2-phenylethynyl)thiophene
Molecular Formula	C12H8S
Molecular Weight	184.26
XLogP	3.6
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=CSC=C2

InChI

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

InChIKey

CVWNFWSBDGLRPO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 131423-29-5

CID: 3777937

Formula: C12H8S

MW: 184.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	184.26
XLogP3	3.6
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
OR315660-01	2- (Phenylethynyl) thiophene
OR3911	5- (Phenylethynyl) thiophene-2-carboxaldehyde
OR3907	4- (Phenylethynyl) thiophene-2-carboxaldehyde
OR315659	3- (Phenylethynyl) pyridine
OR1025443-01	3- (Phenylethynyl) Aniline
OR51556-01	3- (Phenylethynyl) benzaldehyde
OR1064828-01	3- (Phenylethynyl) benzoic acid
BUP08422-01	3- (2-phenylethynyl) pyridine
OR1084081-01	3- (2-Phenylethynyl) -3-oxetanol
OR1086633-01	Tetrahydro-3- (2-phenylethynyl) -3-furanol

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
FP140496-01	4- (Phenylethynyl) benzaldehyde
TPL0321-01	2- (phenylethynyl) aniline