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methyl 4-methylsulfanylbenzoate

CAS No.:
3795-79-7
Catalog Number:
AG003RTY
Molecular Formula:
C9H10O2S
Molecular Weight:
182.2395
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Product Description
Catalog Number:
AG003RTY
Chemical Name:
methyl 4-methylsulfanylbenzoate
CAS Number:
3795-79-7
Molecular Formula:
C9H10O2S
Molecular Weight:
182.2395
MDL Number:
MFCD01313010
IUPAC Name:
methyl 4-methylsulfanylbenzoate
InChI:
InChI=1S/C9H10O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3
InChI Key:
UQGNSVPCBCFZCE-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)SC
Properties
Complexity:
151  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.04g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
182.237g/mol
Monoisotopic Mass:
182.04g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Literature
Title Journal
Methyl 2-(methylthio)benzoate: the unique sulfur-containing sex pheromone of Phyllophaga crinita. Die Naturwissenschaften 20031101
Properties