Dapsone Impurity 12

CAT: 1299-RM-D011612-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D011612-03Size:50 mg

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CAS Number

139-65-1

Synonyms

4,4'-thiodianiline

Molecular Formula

C12H12N2S

Molecular Weight

216.3

Target Alternative Name

Dapsone

Product Name Synonym

4,4'-thiodianiline

Chemical Information

4,4'-Thiodianiline

4,4'-Thiodianiline can cause cancer according to an independent committee of scientific and health experts.

CAS Number	139-65-1
PubChem CID	8765
IUPAC Name	4-(4-aminophenyl)sulfanylaniline
Molecular Formula	C12H12N2S
Molecular Weight	216.30
XLogP	2.2
Topological Polar Surface Area	77.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	162

SMILES

C1=CC(=CC=C1N)SC2=CC=C(C=C2)N

InChI

InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2

InChIKey

ICNFHJVPAJKPHW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 139-65-1

CID: 8765

Formula: C12H12N2S

MW: 216.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	216.30
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	216.07211956
Monoisotopic Mass	216.07211956
Topological Polar Surface Area	77.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	162
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