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3-[(4-methylphenyl)sulfanyl]-5-nitroaniline

3-[(4-methylphenyl)sulfanyl]-5-nitroaniline

CAS: 438217-89-1

Formula: C13H12N2O2S

SMILES: CC1=CC=C(SC2=CC(=CC(N)=C2)[N+]([O-])=O)C=C1

IUPAC: 3-[(4-methylphenyl)sulfanyl]-5-nitroaniline

InChI: InChI=1S/C13H12N2O2S/c1-9-2-4-12(5-3-9)18-13-7-10(14)6-11(8-13)15(16)17/h2-8H,14H2,1H3

Composition: C (59.98%), H (4.65%), N (10.76%), O (12.29%), S (12.32%)

Molar Mass: 260.31

Atom Count: 30

Heavy Atom Count: 18

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 260.061948808
Formal Charge 0
FSP3 0.08
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey ULHRWSHZTLQPLA-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 74.8
Topological Polar Surface Area 69.16
Polarizability 27.72
Ring Count 2
Rotatable Bond Count 3

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