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113815-88-6 | Propane, 1-isothiocyanato-1-(1-isothiocyanatopropoxy)-
CAS No: 113815-88-6 Catalog No: AG0009SG MDL No:
Product Description
Catalog Number:
AG0009SG
Chemical Name:
Propane, 1-isothiocyanato-1-(1-isothiocyanatopropoxy)-
CAS Number:
113815-88-6
Molecular Formula:
C8H12N2OS2
Molecular Weight:
216.3237
IUPAC Name:
1-isothiocyanato-1-(1-isothiocyanatopropoxy)propane
InChI:
InChI=1S/C8H12N2OS2/c1-3-7(9-5-12)11-8(4-2)10-6-13/h7-8H,3-4H2,1-2H3
InChI Key:
DPXYKMLOJYMEIE-UHFFFAOYSA-N
SMILES:
CCC(N=C=S)OC(N=C=S)CC
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.039g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.317g/mol
Monoisotopic Mass:
216.039g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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