CAS 66608-52-4

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-propylsulfanylbenzene-1,2-diamine

2.1.2 InChI

InChI=1S/C9H14N2S/c1-2-5-12-7-3-4-8(10)9(11)6-7/h3-4,6H,2,5,10-11H2,1H3

2.1.3 InChI Key

YXXYBJDTATZCOJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCSC1=CC(=C(C=C1)N)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 66608-52-4

2. 4-(propylthio)benzene-1,2-diamine

3. 4-propylsulfanylbenzene-1,2-diamine

4. 1,2-benzenediamine,4-(propylthio)-

5. 4-propylsulfanyl-benzene-1,2-diamine

6. 4-(propylthio)-1,2-phenylenediamine

7. 1,2-benzenediamine, 4-(propylthio)-

8. Febuxosta

9. 4-(propylthio)-1,2-benzenediamine

10. 4-(propylsulfanyl)benzene-1,2-diamine

11. Albendazole Impurity 1

12. 4-propylthio-o-phenylenediamine

13. Schembl8512890

14. Dtxsid70388504

15. Zinc2576816

16. Akos006241624

17. Sb38207

18. Cs-0454739

19. Ft-0692349

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₄N₂S
Molecular Weight	182.29 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	182.08776963 g/mol
Monoisotopic Mass	182.08776963 g/mol
Topological Polar Surface Area	77.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	130
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

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