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87656-62-0 | 1-Butene, 1-isothiocyanato-3,3-dimethyl-, (E)-
CAS No: 87656-62-0 Catalog No: AG004O0V MDL No:
Product Description
Catalog Number:
AG004O0V
Chemical Name:
1-Butene, 1-isothiocyanato-3,3-dimethyl-, (E)-
CAS Number:
87656-62-0
Molecular Formula:
C7H11NS
Molecular Weight:
141.2339
IUPAC Name:
1-isothiocyanato-3,3-dimethylbut-1-ene
InChI:
InChI=1S/C7H11NS/c1-7(2,3)4-5-8-6-9/h4-5H,1-3H3
InChI Key:
XRQFGCPKNGMQHX-UHFFFAOYSA-N
SMILES:
S=C=N/C=C/C(C)(C)C
Properties
Complexity:
147
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
141.061g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
141.232g/mol
Monoisotopic Mass:
141.061g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.8
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