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116120-92-4 | Heptanoic acid, 7-(methylthio)-, methyl ester
CAS No: 116120-92-4 Catalog No: AG000BOX MDL No:
Product Description
Catalog Number:
AG000BOX
Chemical Name:
Heptanoic acid, 7-(methylthio)-, methyl ester
CAS Number:
116120-92-4
Molecular Formula:
C9H18O2S
Molecular Weight:
190.3030
IUPAC Name:
methyl 7-methylsulfanylheptanoate
InChI:
InChI=1S/C9H18O2S/c1-11-9(10)7-5-3-4-6-8-12-2/h3-8H2,1-2H3
InChI Key:
BQMWQTJFFBTSHH-UHFFFAOYSA-N
SMILES:
CSCCCCCCC(=O)OC
Properties
Complexity:
115
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.103g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
190.301g/mol
Monoisotopic Mass:
190.103g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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