1-(isothiocyanatomethyl)-4-methylbenzene

1-(isothiocyanatomethyl)-4-methylbenzene

CAS: 3694-46-0

Formula: C9H9NS

SMILES: CC1=CC=C(CN=C=S)C=C1

IUPAC: 1-(isothiocyanatomethyl)-4-methylbenzene

InChI: InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3

Composition: C (66.22%), H (5.56%), N (8.58%), S (19.64%)

Molar Mass: 163.24

Atom Count: 20

Heavy Atom Count: 11

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	163.045570468
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
InChIKey	OAXIUBJXQISJEV-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	50.98
Topological Polar Surface Area	12.36
Polarizability	19.69
Ring Count	1
Rotatable Bond Count	2

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Purity	LeadTime	CAS	PacketSize	UnitPrice
99%	<7 Days	3694-46-0		$181.13-$390.20$181.13$238.05$390.20