2-Aminophenyl benzyl thioether

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CAS Number

6325-92-4

MDL Number

MFCD00025188

Smiles

Nc1ccccc1SCc2ccccc2

Chemical Information

2-(Benzylthio)aniline

CAS Number	6325-92-4
PubChem CID	80616
IUPAC Name	2-benzylsulfanylaniline
Molecular Formula	C13H13NS
Molecular Weight	215.32
XLogP	3.2
Topological Polar Surface Area	51.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	177

SMILES

C1=CC=C(C=C1)CSC2=CC=CC=C2N

InChI

InChI=1S/C13H13NS/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10,14H2

InChIKey

YOLYJTSQMGIQOP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6325-92-4

CID: 80616

Formula: C13H13NS

MW: 215.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	215.32
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	215.07687059
Monoisotopic Mass	215.07687059
Topological Polar Surface Area	51.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	177
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
OR6656	Benzyl 2-nitrophenyl thioether
OR1051701-01	Benzyl (3-aminophenyl) carbamate
OR6699-01	2-Nitrodiphenyl thioether
OR6644	2-Amino-2'-nitrodiphenyl thioether
OR1053247-01	Benzyl ((4-aminophenyl) (imino) methyl) carbamate
OR6057	2-Amino-4-cyanodiphenyl thioether
OR6676	2-Amino-4'-nitrodiphenyl thioether
OR84125-01	2- (2-Aminophenyl) -2-methylpropanenitrile
OR1055263-01	N- (2-Aminophenyl) -2-phenylacetamide
OR1033790-01	N- (2-Aminophenyl) cyclopropanesulfonamide

Catalog	Name
C28670	2-Cyanoethyl thioether
IAC65085-01	2-[ (3-Aminophenyl) (benzyl) amino]acetamide
sc-334689A	2- (2-aminophenyl) -N-benzyl-N-methylacetamide
MBS5780050	Benzyl alcohol, m-((p-aminophenyl)azo)-
T30418-01	Benzyl alcohol, m- ((p-aminophenyl) azo) -
sc-256126A	2-Cyano-3-fluoro-4'-methyldiphenyl thioether
TRC-F290865-10MG	6:2-Fluorotelomer Thioether Amido Sulfonic Acid
sc-326232	Benzyl- (2-methoxy-benzyl) -amine
sc-326231	Benzyl- (2-fluoro-benzyl) -amine
sc-285005	Benzyl- (2-chloro-benzyl) -amine