6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid

C7H8N2O4S2 — CID 83852802

IUPAC6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)nc(S(C)(=O)=O)n1
InChIInChI=1S/C7H8N2O4S2/c1-14-5-3-4(6(10)11)8-7(9-5)15(2,12)13/h3H,1-2H3,(H,10,11)
InChIKeyWEHIOSWSCUUVIC-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.30
Rot. Bonds3

About 6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid

6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid (PubChem CID 83852802) has the molecular formula C7H8N2O4S2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid
PubChem CID83852802
Molecular FormulaC7H8N2O4S2
Molecular Weight248.28 g/mol
Exact Mass247.99
IUPAC Name6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)nc(S(C)(=O)=O)n1
InChIInChI=1S/C7H8N2O4S2/c1-14-5-3-4(6(10)11)8-7(9-5)15(2,12)13/h3H,1-2H3,(H,10,11)
InChIKeyWEHIOSWSCUUVIC-UHFFFAOYSA-N
XLogP0.30
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methylsulfanyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid
CID 83852679
6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 116862441
2-(3-bromophenyl)-6-methylsulfanylpyrimidine-4-carboxylic acid
CID 116862454
4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid
CID 68683508
1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone
CID 133056763
4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine
CID 134171699
4,6-dichloro-2-methylsulfanylpyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine
CID 162033873
2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid
CID 84690011
ethyl 6-methyl-2-methylsulfonylpyrimidine-4-carboxylate
CID 155487640
2-methylsulfanylquinoline-4-carboxylic acid
CID 15179620
6-(methylamino)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 83872051
6-(dimethylamino)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 83852290

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid?
The IUPAC name of 6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid (CID 83852802) is 6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid is CSc1cc(C(=O)O)nc(S(C)(=O)=O)n1.
What is the InChIKey of 6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid?
The InChIKey is WEHIOSWSCUUVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S2/c1-14-5-3-4(6(10)11)8-7(9-5)15(2,12)13/h3H,1-2H3,(H,10,11).
What are the key properties of 6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid?
6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 83852802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).