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89745-38-0 | 2-Butenoic acid, 3-mercapto-, butyl ester, (E)-
CAS No: 89745-38-0 Catalog No: AG00414D MDL No:
Product Description
Catalog Number:
AG00414D
Chemical Name:
2-Butenoic acid, 3-mercapto-, butyl ester, (E)-
CAS Number:
89745-38-0
Molecular Formula:
C8H14O2S
Molecular Weight:
174.2606
IUPAC Name:
butyl 3-sulfanylbut-2-enoate
InChI:
InChI=1S/C8H14O2S/c1-3-4-5-10-8(9)6-7(2)11/h6,11H,3-5H2,1-2H3
InChI Key:
RECKXCKHTYJNPC-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)/C=C(/S)\C
Properties
Complexity:
152
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.071g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
174.258g/mol
Monoisotopic Mass:
174.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
27.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.1
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