Home Carboxys 2-Thiophenecarboxylic acid, 4-(cyanomethyl)-, methyl ester

2-Thiophenecarboxylic acid, 4-(cyanomethyl)-, methyl ester

CAS No.:
878741-67-4
Catalog Number:
AG01DTTS
Molecular Formula:
C8H7NO2S
Molecular Weight:
181.2117
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Product Description
Catalog Number:
AG01DTTS
Chemical Name:
2-Thiophenecarboxylic acid, 4-(cyanomethyl)-, methyl ester
CAS Number:
878741-67-4
Molecular Formula:
C8H7NO2S
Molecular Weight:
181.2117
MDL Number:
MFCD17215389
IUPAC Name:
methyl 4-(cyanomethyl)thiophene-2-carboxylate
InChI:
InChI=1S/C8H7NO2S/c1-11-8(10)7-4-6(2-3-9)5-12-7/h4-5H,2H2,1H3
InChI Key:
VGNQIBJZCTXQPN-UHFFFAOYSA-N
SMILES:
N#CCc1csc(c1)C(=O)OC
Properties
Complexity:
220  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.02g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.209g/mol
Monoisotopic Mass:
181.02g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
78.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  
Properties