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2-[(3-oxobutan-2-yl)sulfanyl]pyrimidine-5-carbonitrile

2-[(3-oxobutan-2-yl)sulfanyl]pyrimidine-5-carbonitrile

CAS: 338420-98-7

Formula: C9H9N3OS

SMILES: CC(SC1=NC=C(C=N1)C#N)C(C)=O

IUPAC: 2-[(3-oxobutan-2-yl)sulfanyl]pyrimidine-5-carbonitrile

InChI: InChI=1/C9H9N3OS/c1-6(13)7(2)14-9-11-4-8(3-10)5-12-9/h4-5,7H,1-2H3

Composition: C (52.16%), H (4.38%), N (20.28%), O (7.72%), S (15.47%)

Molar Mass: 207.25

Atom Count: 23

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 207.046633096
Formal Charge 0
FSP3 0.33
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 0
InChIKey KKWJIFXHUJQYPR-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 55.43
Topological Polar Surface Area 66.64
Polarizability 20.91
Ring Count 1
Rotatable Bond Count 3

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Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 338420-98-7 $51.35-$524.40$51.35$63.37$86.31$524.40
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