2-(methylsulfanyl)pyrimidine-5-carboxylic acid

2-(methylsulfanyl)pyrimidine-5-carboxylic acid

CAS: 110099-94-0

Formula: C6H6N2O2S

SMILES: CSC1=NC=C(C=N1)C(O)=O

IUPAC: 2-(methylsulfanyl)pyrimidine-5-carboxylic acid

InChI: InChI=1S/C6H6N2O2S/c1-11-6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10)

Composition: C (42.35%), H (3.55%), N (16.46%), O (18.80%), S (18.84%)

Molar Mass: 170.19

Atom Count: 17

Heavy Atom Count: 11

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	170.014998615
Formal Charge	0
FSP3	0.17
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	BIJIAHGQTQWGJB-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	42.68
Topological Polar Surface Area	63.08
Polarizability	15.86
Ring Count	1
Rotatable Bond Count	2

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