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76392-31-9 | 2-Propenoic acid, 2-methyl-, 4-thiocyanatobutyl ester
CAS No: 76392-31-9 Catalog No: AG005CBU MDL No:
Product Description
Catalog Number:
AG005CBU
Chemical Name:
2-Propenoic acid, 2-methyl-, 4-thiocyanatobutyl ester
CAS Number:
76392-31-9
Molecular Formula:
C9H13NO2S
Molecular Weight:
199.2700
IUPAC Name:
4-thiocyanatobutyl 2-methylprop-2-enoate
InChI:
InChI=1S/C9H13NO2S/c1-8(2)9(11)12-5-3-4-6-13-7-10/h1,3-6H2,2H3
InChI Key:
WXQPSNQRLRLQKR-UHFFFAOYSA-N
SMILES:
N#CSCCCCOC(=O)C(=C)C
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.067g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
199.268g/mol
Monoisotopic Mass:
199.067g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
75.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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