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87996-10-9 | 5H-Tetrazole-5-thione, 1-(1,1-dimethylethyl)-1,4-dihydro-4-(2-propenyl)-
CAS No: 87996-10-9 Catalog No: AG004L52 MDL No:
Product Description
Catalog Number:
AG004L52
Chemical Name:
5H-Tetrazole-5-thione, 1-(1,1-dimethylethyl)-1,4-dihydro-4-(2-propenyl)-
CAS Number:
87996-10-9
Molecular Formula:
C8H14N4S
Molecular Weight:
198.2886
IUPAC Name:
1-tert-butyl-4-prop-2-enyltetrazole-5-thione
InChI:
InChI=1S/C8H14N4S/c1-5-6-11-7(13)12(10-9-11)8(2,3)4/h5H,1,6H2,2-4H3
InChI Key:
MXBUILHTFOPCKN-UHFFFAOYSA-N
SMILES:
C=CCn1nnn(c1=S)C(C)(C)C
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.094g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.288g/mol
Monoisotopic Mass:
198.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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