2- ((2-Aminophenyl) thio) benzonitrile

CAT: 0127-OR1065980-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1065980-01Size:100 mg

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CAS Number

140425-65-6

MDL Number

MFCD05670090

Purity

90%

Smiles

N#CC1=CC=CC=C1SC2=CC=CC=C2N

Chemical Information

2-(2-Aminophenyl)sulfanylbenzonitrile

CAS Number	140425-65-6
PubChem CID	366233
IUPAC Name	2-(2-aminophenyl)sulfanylbenzonitrile
Molecular Formula	C13H10N2S
Molecular Weight	226.30
XLogP	3
Topological Polar Surface Area	75.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	270

SMILES

C1=CC=C(C(=C1)C#N)SC2=CC=CC=C2N

InChI

InChI=1S/C13H10N2S/c14-9-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)15/h1-8H,15H2

InChIKey

RROSHIIMNNWHFW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 140425-65-6

CID: 366233

Formula: C13H10N2S

MW: 226.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	226.30
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	226.05646950
Monoisotopic Mass	226.05646950
Topological Polar Surface Area	75.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	270
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
OR23639	2- ({2-[ (2-aminophenyl) thio]ethyl}thio) aniline
OR1058185-01	2- ((2-Aminophenyl) thio) acetamide
OR24998	3-[ (2-aminophenyl) thio]propanenitrile
OR1044944-01	2- ((2-Aminophenyl) thio) benzoic acid
OR1086164-01	2-[ (1,1-Dimethylethyl) thio]benzonitrile
OR16853	4-[ (Aminophenyl) thio]acetonitrile
PC1572-01	4-[ (Trifluoromethyl) thio]benzonitrile
OR1003085-01	5-Amino-2-[ (4-methylphenyl) thio]benzonitrile
OR1003004-01	5-Amino-2-[ (4-methoxyphenyl) thio]benzonitrile
PC10580	2-[ (4-Aminophenyl) thio]-N- (2,5-difluorophenyl) acetamide

Catalog	Name
sc-352068	2-{[ (2-aminoethyl) thio]methyl}benzonitrile hydrochloride
sc-348954A	4-{[ (5-amino-1,3,4-thiadiazol-2-yl) thio]methyl}benzonitrile
FPA82705-01	2- (((6-Bromo-3H-imidazo[4,5-b]pyridin-2-yl) thio) methyl) benzonitrile
TRC-A638133-1G	2-[(2-Aminophenyl)sulfanyl]benzonitrile
sc-334967	2-[ (2-Aminophenyl) thio]nicotinonitrile
sc-274051	2-[ (2-aminophenyl) thio]acetamide
AAC59632-01	2-[ (4-Aminophenyl) sulfanyl]benzonitrile
sc-334966	2-[ (2-Aminophenyl) thio]-5-nitrobenzonitrile
sc-306102	2-[2- (Aminophenyl) thio]-5-bromopyrimidine
sc-232223C	4- (4-Aminophenyl) benzonitrile