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ethyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylate

CAS: 5909-24-0

Formula: C8H9ClN2O2S

SMILES: CCOC(=O)C1=CN=C(SC)N=C1Cl

IUPAC: ethyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylate

InChI: InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3

Composition: C (41.30%), H (3.90%), Cl (15.24%), N (12.04%), O (13.75%), S (13.78%)

Molar Mass: 232.68

Atom Count: 23

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 232.0073264
Formal Charge 0
FSP3 0.37
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey SNNHLSHDDGJVDM-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 58.07
Topological Polar Surface Area 52.08
Polarizability 21.78
Ring Count 1
Rotatable Bond Count 4

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