1-(4-isothiocyanatobenzenesulfonyl)-3-methylpiperidine

1-(4-isothiocyanatobenzenesulfonyl)-3-methylpiperidine

CAS: 111032-35-0

Formula: C13H16N2O2S2

SMILES: CC1CCCN(C1)S(=O)(=O)C1=CC=C(C=C1)N=C=S

IUPAC: 1-(4-isothiocyanatobenzenesulfonyl)-3-methylpiperidine

InChI: InChI=1/C13H16N2O2S2/c1-11-3-2-8-15(9-11)19(16,17)13-6-4-12(5-7-13)14-10-18/h4-7,11H,2-3,8-9H2,1H3

Composition: C (52.68%), H (5.44%), N (9.45%), O (10.80%), S (21.63%)

Molar Mass: 296.4

Atom Count: 35

Heavy Atom Count: 19

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	296.065320111
Formal Charge	0
FSP3	0.46
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	OXSMLEXBNZWGCK-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	81.69
Topological Polar Surface Area	49.74
Polarizability	31.61
Ring Count	2
Rotatable Bond Count	2

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