2-bromo-1-isothiocyanato-4-methylbenzene

2-bromo-1-isothiocyanato-4-methylbenzene

CAS: 19241-39-5

Formula: C8H6BrNS

SMILES: CC1=CC=C(N=C=S)C(Br)=C1

IUPAC: 2-bromo-1-isothiocyanato-4-methylbenzene

InChI: InChI=1S/C8H6BrNS/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3

Composition: C (42.12%), H (2.65%), Br (35.03%), N (6.14%), S (14.05%)

Molar Mass: 228.11

Atom Count: 17

Heavy Atom Count: 11

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	226.940433
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
InChIKey	DQXSCOWMTPPFCJ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	55.78
Topological Polar Surface Area	12.36
Polarizability	20.52
Ring Count	1
Rotatable Bond Count	1

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