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ethyl 2-({6-[(4-chlorobenzenesulfinyl)methyl]-2-phenylpyrimidin-4-yl}sulfanyl)acetate

ethyl 2-({6-[(4-chlorobenzenesulfinyl)methyl]-2-phenylpyrimidin-4-yl}sulfanyl)acetate

CAS: 306980-57-4

Formula: C21H19ClN2O3S2

SMILES: CCOC(=O)CSC1=CC(CS(=O)C2=CC=C(Cl)C=C2)=NC(=N1)C1=CC=CC=C1

IUPAC: ethyl 2-({6-[(4-chlorobenzenesulfinyl)methyl]-2-phenylpyrimidin-4-yl}sulfanyl)acetate

InChI: InChI=1/C21H19ClN2O3S2/c1-2-27-20(25)13-28-19-12-17(14-29(26)18-10-8-16(22)9-11-18)23-21(24-19)15-6-4-3-5-7-15/h3-12H,2,13-14H2,1H3

Composition: C (56.43%), H (4.28%), Cl (7.93%), N (6.27%), O (10.74%), S (14.35%)

Molar Mass: 446.96

Atom Count: 48

Heavy Atom Count: 29

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 446.0525625
Formal Charge 0
FSP3 0.19
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 0
InChIKey VKQGQMHWPHTTBP-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 130.13
Topological Polar Surface Area 69.15
Polarizability 46.91
Ring Count 3
Rotatable Bond Count 9

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Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 306980-57-4 $51.35-$86.31$51.35$63.37$86.31
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