2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid

C8H10N2O2S — CID 65127878

IUPAC2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid
SMILESCCSCc1nccc(C(=O)O)n1
InChIInChI=1S/C8H10N2O2S/c1-2-13-5-7-9-4-3-6(10-7)8(11)12/h3-4H,2,5H2,1H3,(H,11,12)
InChIKeyVEKYMMJSRLTDSI-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.43
Rot. Bonds4

About 2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid

2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid (PubChem CID 65127878) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid
PubChem CID65127878
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid
SMILESCCSCc1nccc(C(=O)O)n1
InChIInChI=1S/C8H10N2O2S/c1-2-13-5-7-9-4-3-6(10-7)8(11)12/h3-4H,2,5H2,1H3,(H,11,12)
InChIKeyVEKYMMJSRLTDSI-UHFFFAOYSA-N
XLogP1.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid (CID 65127878) is 2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid is CCSCc1nccc(C(=O)O)n1.
What is the InChIKey of 2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid?
The InChIKey is VEKYMMJSRLTDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-2-13-5-7-9-4-3-6(10-7)8(11)12/h3-4H,2,5H2,1H3,(H,11,12).
What are the key properties of 2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid?
2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid has a molecular weight of 198.25 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 65127878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).