1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2,4-dimethylphenyl)sulfanylaniline

2.1.2 InChI

InChI=1S/C14H15NS/c1-10-7-8-13(11(2)9-10)16-14-6-4-3-5-12(14)15/h3-9H,15H2,1-2H3

2.1.3 InChI Key

BJHMYQKFVFJZDC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1)SC2=CC=CC=C2N)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1019453-85-0

2. 2-[(2,4-dimethylphenyl)sulfanyl]aniline

3. 2-(2,4-dimethylphenyl)sulfanylaniline

4. 2-((2,4-dimethylphenyl)thio)phenylamine

5. 2-(2,4-dimethylphenylthio)benzenamine

6. Benzenamine, 2-[(2,4-dimethylphenyl)thio]-

7. Schembl14723181

8. Dtxsid10651401

9. 2-(2,4-dimethylphenylthio)aniline

10. Mfcd11132336

11. Akos000215256

12. Ds-12247

13. Cs-0153314

14. Ft-0700813

15. J3.556.218d

16. En300-6497671

17. A910226

18. Z330803132

2.3 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₅NS
Molecular Weight	229.34 g/mol
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	51.3
Heavy Atom Count	16
Formal Charge	0
Complexity	219
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

CAS 1019453-85-0