1-isothiocyanato-4-methyl-2-nitrobenzene

1-isothiocyanato-4-methyl-2-nitrobenzene

CAS: 17614-74-3

Formula: C8H6N2O2S

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

IUPAC: 1-isothiocyanato-4-methyl-2-nitrobenzene

InChI: InChI=1S/C8H6N2O2S/c1-6-2-3-7(9-5-13)8(4-6)10(11)12/h2-4H,1H3

Composition: C (49.48%), H (3.11%), N (14.42%), O (16.48%), S (16.51%)

Molar Mass: 194.21

Atom Count: 19

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	194.014998615
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	CUQUTWSUXWDJKF-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	54.48
Topological Polar Surface Area	55.5
Polarizability	19.66
Ring Count	1
Rotatable Bond Count	2

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