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3-chloro-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine

3-chloro-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine

CAS: 100859-88-9

Formula: C6H5ClN4S

SMILES: CSC1=NC=C2C(Cl)=NNC2=N1

IUPAC: 3-chloro-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine

InChI: InChI=1S/C6H5ClN4S/c1-12-6-8-2-3-4(7)10-11-5(3)9-6/h2H,1H3,(H,8,9,10,11)

Composition: C (35.92%), H (2.51%), Cl (17.67%), N (27.92%), S (15.98%)

Molar Mass: 200.64

Atom Count: 17

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 199.9923451
Formal Charge 0
FSP3 0.17
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey HXUMCGPDKBIKSQ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 51.26
Topological Polar Surface Area 54.46
Polarizability 19.11
Ring Count 2
Rotatable Bond Count 1

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