Benzyl 2-nitrophenyl thioether

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CAS Number

22057-44-9

MDL Number

MFCD00031120

Smiles

[O-][N+] (=O) c1ccccc1SCc2ccccc2

Chemical Information

1-(Benzylsulfanyl)-2-nitrobenzene

CAS Number	22057-44-9
PubChem CID	370021
IUPAC Name	1-benzylsulfanyl-2-nitrobenzene
Molecular Formula	C13H11NO2S
Molecular Weight	245.30
XLogP	3.8
Topological Polar Surface Area	71.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	248

SMILES

C1=CC=C(C=C1)CSC2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C13H11NO2S/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2

InChIKey

BNRRWFHXFMJHDW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 22057-44-9

CID: 370021

Formula: C13H11NO2S

MW: 245.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	245.30
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	245.05104977
Monoisotopic Mass	245.05104977
Topological Polar Surface Area	71.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	248
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR6654	2-Aminophenyl benzyl thioether
OR6699-01	2-Nitrodiphenyl thioether
OR6644	2-Amino-2'-nitrodiphenyl thioether
OR6676	2-Amino-4'-nitrodiphenyl thioether
OR73131-01	Benzyl (4-nitrophenyl) carbonate
OR6057	2-Amino-4-cyanodiphenyl thioether
OR1077331	Tert-Butyl benzyl (2- ((2-nitrophenyl) sulfonamido) ethyl) carbamate
OR1024156-01	4-Nitrophenyl 4- (Pyridin-2-Yldisulfanyl) Benzyl Carbonate
PC1004118	Benzyl 2-cyano-2- (4-fluoro-5-methyl-2-nitrophenyl) acetate
OR303296	1-Benzyl-N-[ (2-nitrophenyl) methyl]piperidin-4-amine

Catalog	Name
C28670	2-Cyanoethyl thioether
442559-01	Benzyl (5-chloro-2-nitrophenyl) sulfane
N2594-04	O-Nitrophenyl Benzyl Ether
TRC-B285485-5G	Benzyl 4-Nitrophenyl Carbonate
B233710	Benzyl(5-chloro-2-nitrophenyl)sulfane (~90%)
sc-326208A	Benzyl 2,4-dichloro-5-nitrophenyl ether
442524-01	Benzyl N- (4-nitrophenyl) carbamate
TRC-B285305-100MG	Benzyl N-(4-nitrophenyl)carbamate
TRC-F290865-10MG	6:2-Fluorotelomer Thioether Amido Sulfonic Acid
sc-256126A	2-Cyano-3-fluoro-4'-methyldiphenyl thioether