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188841-14-7 | 1,3-Dithiane-2-carbonitrile, 2-methyl-, N-oxide
CAS No: 188841-14-7 Catalog No: AG002HF1 MDL No:
Product Description
Catalog Number:
AG002HF1
Chemical Name:
1,3-Dithiane-2-carbonitrile, 2-methyl-, N-oxide
CAS Number:
188841-14-7
Molecular Formula:
C6H9NOS2
Molecular Weight:
175.2718
IUPAC Name:
2-methyl-1,3-dithiane-2-carbonitrile oxide
InChI:
InChI=1S/C6H9NOS2/c1-6(5-7-8)9-3-2-4-10-6/h2-4H2,1H3
InChI Key:
IJGSPAGBDYOVCU-UHFFFAOYSA-N
SMILES:
CC1(SCCCS1)C#[N+][O-]
Properties
Complexity:
175
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.013g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
175.264g/mol
Monoisotopic Mass:
175.013g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
81.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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