1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene

2.1.2 InChI

InChI=1S/C14H13NO2S/c1-10-7-8-13(11(2)9-10)18-14-6-4-3-5-12(14)15(16)17/h3-9H,1-2H3

2.1.3 InChI Key

SHBWPKLGXVSPIP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1)SC2=CC=CC=C2[N+](=O)[O-])C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1610527-49-5

2. 2,4-dimethyl-1-[(2-nitrophenyl)thio]benzene

3. 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene

4. 2,4-dimethyl-1-[(2-nitrophenyl)sulfanyl]benzene

5. (2,4-dimethylphenyl)(2-nitrophenyl)sulfane; 2,4-dimethyl-1-[(2-nitrophenyl)sulfanyl]benzene

6. Schembl16157184

7. Bcp19995

8. Mfcd27918698

9. Ds-19502

10. 1-(2,4-dimethylphenylthio)-2-nitrobenzene

11. Cs-0020655

12. Ft-0700814

13. J3.556.217f

14. D83699

15. A906479

2.3 Create Date

2014-11-10

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₃NO₂S
Molecular Weight	259.33 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	71.1
Heavy Atom Count	18
Formal Charge	0
Complexity	292
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 1610527-49-5