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Also known as: 1610527-49-5, 2,4-dimethyl-1-[(2-nitrophenyl)thio]benzene, 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene, 2,4-dimethyl-1-[(2-nitrophenyl)sulfanyl]benzene, (2,4-dimethylphenyl)(2-nitrophenyl)sulfane; 2,4-dimethyl-1-[(2-nitrophenyl)sulfanyl]benzene, Schembl16157184
Molecular Formula
C14H13NO2S
Molecular Weight
259.33  g/mol
InChI Key
SHBWPKLGXVSPIP-UHFFFAOYSA-N

CAS 1610527-49-5
1 2D Structure

CAS 1610527-49-5

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 Weight 259.33 g/mol
Molecular Formula C14H13NO2S
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area71.1
Heavy Atom Count18
Formal Charge0
Complexity292
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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