4-chloro-2-isothiocyanato-1-methoxybenzene

4-chloro-2-isothiocyanato-1-methoxybenzene

CAS: 63429-99-2

Formula: C8H6ClNOS

SMILES: COC1=CC=C(Cl)C=C1N=C=S

IUPAC: 4-chloro-2-isothiocyanato-1-methoxybenzene

InChI: InChI=1S/C8H6ClNOS/c1-11-8-3-2-6(9)4-7(8)10-5-12/h2-4H,1H3

Composition: C (48.13%), H (3.03%), Cl (17.76%), N (7.02%), O (8.01%), S (16.06%)

Molar Mass: 199.65

Atom Count: 18

Heavy Atom Count: 12

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	198.9858627
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	WGLDKQQXEWPFAR-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	54.39
Topological Polar Surface Area	21.59
Polarizability	20.41
Ring Count	1
Rotatable Bond Count	2

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