4-nitrobenzoyl isothiocyanate

4-nitrobenzoyl isothiocyanate

CAS: 28115-92-6

Formula: C8H4N2O3S

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

IUPAC: 4-nitrobenzoyl isothiocyanate

InChI: InChI=1S/C8H4N2O3S/c11-8(9-5-14)6-1-3-7(4-2-6)10(12)13/h1-4H

Composition: C (46.15%), H (1.94%), N (13.46%), O (23.05%), S (15.40%)

Molar Mass: 208.19

Atom Count: 18

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	207.994263171
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	UNYZFXQNOYBLFS-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	52.79
Topological Polar Surface Area	72.57
Polarizability	19.84
Ring Count	1
Rotatable Bond Count	2

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