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114246-07-0 | 1-Butene, 2-isothiocyanato-3-methyl-
CAS No: 114246-07-0 Catalog No: AG000AWR MDL No:
Product Description
Catalog Number:
AG000AWR
Chemical Name:
1-Butene, 2-isothiocyanato-3-methyl-
CAS Number:
114246-07-0
Molecular Formula:
C6H9NS
Molecular Weight:
127.2074
IUPAC Name:
2-isothiocyanato-3-methylbut-1-ene
InChI:
InChI=1S/C6H9NS/c1-5(2)6(3)7-4-8/h5H,3H2,1-2H3
InChI Key:
OZELGYGJTDZYIK-UHFFFAOYSA-N
SMILES:
CC(C(=C)N=C=S)C
Properties
Complexity:
132
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
127.046g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
127.205g/mol
Monoisotopic Mass:
127.046g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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