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1451390-45-6 | 1H-Cyclopropa[3,4]cyclopenta[1,2-c]pyrazole-1-carbothioic acid, 3b,4,4a,5-tetrahydro-3,4,4-trimethyl-, (3bS,4aR)-
CAS No: 1451390-45-6 Catalog No: AG001KM5 MDL No:
Product Description
Catalog Number:
AG001KM5
Chemical Name:
1H-Cyclopropa[3,4]cyclopenta[1,2-c]pyrazole-1-carbothioic acid, 3b,4,4a,5-tetrahydro-3,4,4-trimethyl-, (3bS,4aR)-
CAS Number:
1451390-45-6
Molecular Formula:
C11H14N2OS
Molecular Weight:
222.3067
IUPAC Name:
(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioic S-acid
InChI:
InChI=1S/C11H14N2OS/c1-5-8-7(13(12-5)10(14)15)4-6-9(8)11(6,2)3/h6,9H,4H2,1-3H3,(H,14,15)/t6-,9-/m1/s1
InChI Key:
RQQLKYZMMLKYHE-HZGVNTEJSA-N
SMILES:
Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=S)O
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
222.083g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.306g/mol
Monoisotopic Mass:
222.083g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
35.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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