4-[(3S)-3-isothiocyanatopyrrolidin-1-yl]-7-nitro-2,1,3-benzoxadiazole

4-[(3S)-3-isothiocyanatopyrrolidin-1-yl]-7-nitro-2,1,3-benzoxadiazole

CAS: 163927-30-8

Formula: C11H9N5O3S

SMILES: [O-][N+](=O)C1=CC=C(N2CC[C@@H](C2)N=C=S)C2=NON=C12

IUPAC: 4-[(3S)-3-isothiocyanatopyrrolidin-1-yl]-7-nitro-2,1,3-benzoxadiazole

InChI: InChI=1S/C11H9N5O3S/c17-16(18)9-2-1-8(10-11(9)14-19-13-10)15-4-3-7(5-15)12-6-20/h1-2,7H,3-5H2/t7-/m0/s1

Composition: C (45.36%), H (3.11%), N (24.04%), O (16.48%), S (11.01%)

Molar Mass: 291.29

Atom Count: 29

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	291.042610344
Formal Charge	0
FSP3	0.36
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
InChIKey	CHKCHHTYBXOUKH-ZETCQYMHSA-N
Lipinski's Rule of Five	1
Molar Refractivity	74.81
Topological Polar Surface Area	97.66
Polarizability	28.39
Ring Count	3
Rotatable Bond Count	3

Suppliers

Molecule Market Select

Purity	LeadTime	CAS		UnitPrice
98%	<14 Days	163927-30-8		Quote Only

Molecule Market Select

Purity	LeadTime	CAS	PacketSize	UnitPrice
98%	<7 Days	163927-30-8		$31.05-$205.97$31.05$125.24$205.97

AA BLOCKS INC

Supplier Profile

Purity	LeadTime	CAS	PacketSize	UnitPrice
98%	<6 Days	163927-30-8		$66.70-$174.80$66.70$173.65$174.80