Home Other Building Blocks Benzene, 1-methyl-2-(methylthio)-

Benzene, 1-methyl-2-(methylthio)-

CAS No.:
14092-00-3
Catalog Number:
AG001FNE
Molecular Formula:
C8H10S
Molecular Weight:
138.2300
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Product Description
Catalog Number:
AG001FNE
Chemical Name:
Benzene, 1-methyl-2-(methylthio)-
CAS Number:
14092-00-3
Molecular Formula:
C8H10S
Molecular Weight:
138.2300
MDL Number:
MFCD00465079
IUPAC Name:
1-methyl-2-methylsulfanylbenzene
InChI:
InChI=1S/C8H10S/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
InChI Key:
BHWJMPDCCDMCKC-UHFFFAOYSA-N
SMILES:
CSc1ccccc1C
NSC Number:
90083
Properties
Complexity:
80.6  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
138.05g/mol
Formal Charge:
0
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
138.228g/mol
Monoisotopic Mass:
138.05g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
25.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Literature
Title Journal
Synthesis and SAR/3D-QSAR studies on the COX-2 inhibitory activity of 1,5-diarylpyrazoles to validate the modified pharmacophore. European journal of medicinal chemistry 20051001
Properties