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124529-66-4 | Ethanethioic acid, S-(4-mercaptobutyl) ester
CAS No: 124529-66-4 Catalog No: AG000M6I MDL No:
Product Description
Catalog Number:
AG000M6I
Chemical Name:
Ethanethioic acid, S-(4-mercaptobutyl) ester
CAS Number:
124529-66-4
Molecular Formula:
C6H12OS2
Molecular Weight:
164.2889
IUPAC Name:
S-(4-sulfanylbutyl) ethanethioate
InChI:
InChI=1S/C6H12OS2/c1-6(7)9-5-3-2-4-8/h8H,2-5H2,1H3
InChI Key:
JGBNPARKWYVTGP-UHFFFAOYSA-N
SMILES:
SCCCCSC(=O)C
Properties
Complexity:
83.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.033g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
164.281g/mol
Monoisotopic Mass:
164.033g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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