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Home > Nitro Compounds > 204395-69-7
204395-69-7 | Benzenethiol, 4-[2-(4-nitrophenyl)ethynyl]-
CAS No: 204395-69-7 Catalog No: AG0029GF MDL No:
Product Description
Catalog Number:
AG0029GF
Chemical Name:
Benzenethiol, 4-[2-(4-nitrophenyl)ethynyl]-
CAS Number:
204395-69-7
Molecular Formula:
C14H9NO2S
Molecular Weight:
255.2918
IUPAC Name:
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
InChI:
InChI=1S/C14H9NO2S/c16-15(17)13-7-3-11(4-8-13)1-2-12-5-9-14(18)10-6-12/h3-10,18H
InChI Key:
OFHQMZKGCBPQRJ-UHFFFAOYSA-N
SMILES:
Sc1ccc(cc1)C#Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.035g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
255.291g/mol
Monoisotopic Mass:
255.035g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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