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139196-75-1 | Carbamodithioic acid, [2-(ethenyloxy)ethyl]-, heptyl ester (9CI)
CAS No: 139196-75-1 Catalog No: AG001AH9 MDL No:
Product Description
Catalog Number:
AG001AH9
Chemical Name:
Carbamodithioic acid, [2-(ethenyloxy)ethyl]-, heptyl ester (9CI)
CAS Number:
139196-75-1
Molecular Formula:
C12H23NOS2
Molecular Weight:
261.4471
IUPAC Name:
heptyl N-(2-ethenoxyethyl)carbamodithioate
InChI:
InChI=1S/C12H23NOS2/c1-3-5-6-7-8-11-16-12(15)13-9-10-14-4-2/h4H,2-3,5-11H2,1H3,(H,13,15)
InChI Key:
MIXRHCGDKYAYDS-UHFFFAOYSA-N
SMILES:
CCCCCCCSC(=S)NCCOC=C
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.122g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.442g/mol
Monoisotopic Mass:
261.122g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
78.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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