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115932-21-3 | Pentanethioic acid, 2-(methylthio)-, S-methyl ester
CAS No: 115932-21-3 Catalog No: AG000H56 MDL No:
Product Description
Catalog Number:
AG000H56
Chemical Name:
Pentanethioic acid, 2-(methylthio)-, S-methyl ester
CAS Number:
115932-21-3
Molecular Formula:
C7H14OS2
Molecular Weight:
178.3155
IUPAC Name:
S-methyl 2-methylsulfanylpentanethioate
InChI:
InChI=1S/C7H14OS2/c1-4-5-6(9-2)7(8)10-3/h6H,4-5H2,1-3H3
InChI Key:
RWEZPJHGBKCRGY-UHFFFAOYSA-N
SMILES:
CCCC(C(=O)SC)SC
Properties
Complexity:
104
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.049g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.308g/mol
Monoisotopic Mass:
178.049g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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