1-(4-isothiocyanatobenzenesulfonyl)pyrrolidine

1-(4-isothiocyanatobenzenesulfonyl)pyrrolidine

CAS: 54286-50-9

Formula: C11H12N2O2S2

SMILES: O=S(=O)(N1CCCC1)C1=CC=C(C=C1)N=C=S

IUPAC: 1-(4-isothiocyanatobenzenesulfonyl)pyrrolidine

InChI: InChI=1S/C11H12N2O2S2/c14-17(15,13-7-1-2-8-13)11-5-3-10(4-6-11)12-9-16/h3-6H,1-2,7-8H2

Composition: C (49.23%), H (4.51%), N (10.44%), O (11.92%), S (23.89%)

Molar Mass: 268.35

Atom Count: 29

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	268.034019982
Formal Charge	0
FSP3	0.36
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	BVDSWHZMJJHNAD-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	72.61
Topological Polar Surface Area	49.74
Polarizability	27.94
Ring Count	2
Rotatable Bond Count	2

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