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87388-33-8 | 1H-Pyrrole-3-carbonitrile, 4-[2-[(1-methylethyl)thio]phenyl]-
CAS No: 87388-33-8 Catalog No: AG004NTH MDL No:
Product Description
Catalog Number:
AG004NTH
Chemical Name:
1H-Pyrrole-3-carbonitrile, 4-[2-[(1-methylethyl)thio]phenyl]-
CAS Number:
87388-33-8
Molecular Formula:
C14H14N2S
Molecular Weight:
242.3394
IUPAC Name:
4-(2-propan-2-ylsulfanylphenyl)-1H-pyrrole-3-carbonitrile
InChI:
InChI=1S/C14H14N2S/c1-10(2)17-14-6-4-3-5-12(14)13-9-16-8-11(13)7-15/h3-6,8-10,16H,1-2H3
InChI Key:
VSDJUNNTKTVPNT-UHFFFAOYSA-N
SMILES:
N#Cc1c[nH]cc1c1ccccc1SC(C)C
Properties
Complexity:
294
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.088g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.34g/mol
Monoisotopic Mass:
242.088g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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