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Home > Other Heterocycles > 115163-02-5
115163-02-5 | Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene, 2-isothiocyanato- (9CI)
CAS No: 115163-02-5 Catalog No: AG000GCR MDL No:
Product Description
Catalog Number:
AG000GCR
Chemical Name:
Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene, 2-isothiocyanato- (9CI)
CAS Number:
115163-02-5
Molecular Formula:
C12H9NS
Molecular Weight:
199.2716
IUPAC Name:
2-isothiocyanatobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene
InChI:
InChI=1S/C12H9NS/c14-9-13-12-7-3-5-10-4-1-2-6-11(12)8-10/h1-7H,8H2
InChI Key:
RIMGCVSPMNMLDZ-UHFFFAOYSA-N
SMILES:
S=C=Nc1cccc2Cc1cccc2
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.046g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
199.271g/mol
Monoisotopic Mass:
199.046g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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