1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methoxy-N-(2-nitro-5-phenylsulfanylphenyl)acetamide

2.1.2 InChI

InChI=1S/C15H14N2O4S/c1-21-10-15(18)16-13-9-12(7-8-14(13)17(19)20)22-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,18)

2.1.3 InChI Key

LBHWUDRAIQBYHH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 63470-85-9

2. 2-methoxy-n-(2-nitro-5-phenylsulfanylphenyl)acetamide

3. 2-methoxy-n-(2-nitro-5-(phenylthio)phenyl)acetamide

4. Einecs 264-263-5

5. Ec 264-263-5

6. Dtxsid80979705

7. Zinc33605208

8. W-111223

9. 2-methoxy-n-[2-nitro-5-(phenylsulfanyl)phenyl]ethanimidic Acid

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₄N₂O₄S
Molecular Weight	318.3 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	318.06742811 g/mol
Monoisotopic Mass	318.06742811 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	382
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

CAS 63470-85-9