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87656-57-3 | Cyclooctene, 3-isothiocyanato-
CAS No: 87656-57-3 Catalog No: AG004H8J MDL No:
Product Description
Catalog Number:
AG004H8J
Chemical Name:
Cyclooctene, 3-isothiocyanato-
CAS Number:
87656-57-3
Molecular Formula:
C9H13NS
Molecular Weight:
167.2712
IUPAC Name:
3-isothiocyanatocyclooctene
InChI:
InChI=1S/C9H13NS/c11-8-10-9-6-4-2-1-3-5-7-9/h4,6,9H,1-3,5,7H2
InChI Key:
VBMGVFMMXQCNNB-UHFFFAOYSA-N
SMILES:
S=C=NC1CCCCCC=C1
Properties
Complexity:
180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.077g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
167.27g/mol
Monoisotopic Mass:
167.077g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
4.3
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