3-Ethynylthiophene

CAT: 0127-OR40642-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR40642-01Size:1 g

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CAS Number

67237-53-0

Synonyms

(Thien-3-yl) acetylene

MDL Number

MFCD04039973

Purity

97%

Smiles

C#Cc1ccsc1

Storage Conditions

Store at 2-8°C

Chemical Information

3-Ethynylthiophene

CAS Number	67237-53-0
PubChem CID	3548422
IUPAC Name	3-ethynylthiophene
Molecular Formula	C6H4S
Molecular Weight	108.16
XLogP	1.8
Topological Polar Surface Area	28.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	7
Formal Charge	0
Complexity	98

SMILES

C#CC1=CSC=C1

InChI

InChI=1S/C6H4S/c1-2-6-3-4-7-5-6/h1,3-5H

InChIKey

MJHLPKWONJUCFK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 67237-53-0

CID: 3548422

Formula: C6H4S

MW: 108.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	108.16
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	108.00337130
Monoisotopic Mass	108.00337130
Topological Polar Surface Area	28.2 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	98
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
OR9291-01	2-Ethynylthiophene
OR51798-01	2-Bromo-5-ethynylthiophene
OR1048061-01	2-Ethyl-5-ethynylthiophene
OR76516-01	5-Ethynylthiophene-2-carbaldehyde
OR51971	2-Chloro-5-ethynylthiophene
OR1100222-01	4-Chloro-2-ethynylthiophene
OR1005971	5-Ethynylthiophene-2-carboxylic acid
OR1077148-01	Methyl 4-ethynylthiophene-2-carboxylate
OR1077259-01	4-Ethynylthiophene-2-carboxylic acid
OR1010988-01	3-Ethylthiophene

Catalog	Name
sc-231691	3-Ethynylthiophene
sc-259812A	2-Ethynylthiophene
KNA15774-01	3-Bromo-2-ethynylthiophene
HSB67000-01	2-Ethyl-5-ethynylthiophene
abx188215-01	2-Bromo-5-Ethynylthiophene
QCB26687-01	4-Bromo-2-ethynylthiophene
PFA95782-01	2-Chloro-5-ethynylthiophene
YPD31743-01	Tert-Butyl 5-ethynylthiophene-2-carboxylate
ZGA67258-01	5-Ethynylthiophene-2-carboxylic acid
CHA57526-01	Methyl 5-ethynylthiophene-2-carboxylate