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136860-49-6 | TRICYCLO[3.3.1.13,7]DECANE, 1-ISOTHIOCYANATO-3,5-DIMETHYL-
CAS No: 136860-49-6 Catalog No: AG0012HD MDL No:
Product Description
Catalog Number:
AG0012HD
Chemical Name:
TRICYCLO[3.3.1.13,7]DECANE, 1-ISOTHIOCYANATO-3,5-DIMETHYL-
CAS Number:
136860-49-6
Molecular Formula:
C13H19NS
Molecular Weight:
221.3617
IUPAC Name:
1-isothiocyanato-3,5-dimethyladamantane
InChI:
InChI=1S/C13H19NS/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)14-9-15/h10H,3-8H2,1-2H3
InChI Key:
GXBQJLFQKPPSHC-UHFFFAOYSA-N
SMILES:
S=C=NC12CC3CC(C2)(CC(C1)(C3)C)C
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.124g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
221.362g/mol
Monoisotopic Mass:
221.124g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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