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50397-67-6 | p-Tolylsulfanyl-acetic acid methyl ester
CAS No: 50397-67-6 Catalog No: AG01FC4P MDL No:MFCD11173887
Product Description
Catalog Number:
AG01FC4P
Chemical Name:
p-Tolylsulfanyl-acetic acid methyl ester
CAS Number:
50397-67-6
Molecular Formula:
C10H12O2S
Molecular Weight:
196.2661
MDL Number:
MFCD11173887
IUPAC Name:
methyl 2-(4-methylphenyl)sulfanylacetate
InChI:
InChI=1S/C10H12O2S/c1-8-3-5-9(6-4-8)13-7-10(11)12-2/h3-6H,7H2,1-2H3
InChI Key:
OSVDMYOJMLBTIH-UHFFFAOYSA-N
SMILES:
COC(=O)CSc1ccc(cc1)C
Properties
Complexity:
162
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.056g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
196.264g/mol
Monoisotopic Mass:
196.056g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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