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3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]propanoic acid

3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]propanoic acid

CAS: 247225-29-2

Formula: C9H12N2O2S

SMILES: CC1=CC(C)=NC(SCCC(O)=O)=N1

IUPAC: 3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]propanoic acid

InChI: InChI=1S/C9H12N2O2S/c1-6-5-7(2)11-9(10-6)14-4-3-8(12)13/h5H,3-4H2,1-2H3,(H,12,13)

Composition: C (50.93%), H (5.70%), N (13.20%), O (15.07%), S (15.10%)

Molar Mass: 212.27

Atom Count: 26

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 212.061948808
Formal Charge 0
FSP3 0.44
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey MULFLAMWNBZYLU-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 55.44
Topological Polar Surface Area 63.08
Polarizability 21.22
Ring Count 1
Rotatable Bond Count 4

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