1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-cyclopropyl-4-isothiocyanatonaphthalene

2.1.2 InChI

InChI=1S/C14H11NS/c16-9-15-14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6H2

2.1.3 InChI Key

CCPTWMNSFHCZPB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC1C2=CC=C(C3=CC=CC=C23)N=C=S

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 878671-95-5

2. Naphthalene, 1-cyclopropyl-4-isothiocyanato-

3. Lesinurad Impurity 17

4. 1-cyclopropyl-4-isothiocyanato Naphthalene

5. 1-cyclopropyl-4-isothiocyanato-naphthalene

6. Naphthalene,1-cyclopropyl-4-isothiocyanato-

7. Schembl248662

8. Bcp11539

9. Cs-d0226

10. Mfcd11113208

11. Zinc40435313

12. Akos028108229

13. Ac-29321

14. As-39931

15. Db-077122

16. Ft-0733209

17. A905321

2.3 Create Date

2012-02-06

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₁NS
Molecular Weight	225.31 g/mol
XLogP3	5.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	225.06122053 g/mol
Monoisotopic Mass	225.06122053 g/mol
Topological Polar Surface Area	44.4 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	304
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 878671-95-5