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Home > Nitro Compounds > 849458-07-7
849458-07-7 | 2-[(4-methylphenyl)sulfanyl]-5-nitrobenzonitrile
CAS No: 849458-07-7 Catalog No: AG00IPKU MDL No:MFCD05365803
Product Description
Catalog Number:
AG00IPKU
Chemical Name:
2-[(4-methylphenyl)sulfanyl]-5-nitrobenzonitrile
CAS Number:
849458-07-7
Molecular Formula:
C14H10N2O2S
Molecular Weight:
270.3064
MDL Number:
MFCD05365803
IUPAC Name:
2-(4-methylphenyl)sulfanyl-5-nitrobenzonitrile
InChI:
InChI=1S/C14H10N2O2S/c1-10-2-5-13(6-3-10)19-14-7-4-12(16(17)18)8-11(14)9-15/h2-8H,1H3
InChI Key:
GTXAXMHFNMNONQ-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1Sc1ccc(cc1)C)[N+](=O)[O-]
Properties
Complexity:
365
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.046g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
270.306g/mol
Monoisotopic Mass:
270.046g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
94.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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