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131306-06-4 | 2-Propenethioic acid, S-[2-(ethylthio)ethyl] ester
CAS No: 131306-06-4 Catalog No: AG000VX6 MDL No:
Product Description
Catalog Number:
AG000VX6
Chemical Name:
2-Propenethioic acid, S-[2-(ethylthio)ethyl] ester
CAS Number:
131306-06-4
Molecular Formula:
C7H12OS2
Molecular Weight:
176.2996
IUPAC Name:
S-(2-ethylsulfanylethyl) prop-2-enethioate
InChI:
InChI=1S/C7H12OS2/c1-3-7(8)10-6-5-9-4-2/h3H,1,4-6H2,2H3
InChI Key:
JKVCEQLHPWNCKA-UHFFFAOYSA-N
SMILES:
CCSCCSC(=O)C=C
Properties
Complexity:
112
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.033g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.292g/mol
Monoisotopic Mass:
176.033g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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