6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid

C6H5ClN2O2S — CID 57070410

IUPAC6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(CS)n1
InChIInChI=1S/C6H5ClN2O2S/c7-4-1-3(6(10)11)8-5(2-12)9-4/h1,12H,2H2,(H,10,11)
InChIKeyLYKIKLQELLERRH-UHFFFAOYSA-N
MW204.64 g/mol
LogP1.26
Rot. Bonds2

About 6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid

6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid (PubChem CID 57070410) has the molecular formula C6H5ClN2O2S and a molecular weight of 204.64 g/mol. Its IUPAC name is 6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid
PubChem CID57070410
Molecular FormulaC6H5ClN2O2S
Molecular Weight204.64 g/mol
Exact Mass203.98
IUPAC Name6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(CS)n1
InChIInChI=1S/C6H5ClN2O2S/c7-4-1-3(6(10)11)8-5(2-12)9-4/h1,12H,2H2,(H,10,11)
InChIKeyLYKIKLQELLERRH-UHFFFAOYSA-N
XLogP1.26
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.64
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid (CID 57070410) is 6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(Cl)nc(CS)n1.
What is the InChIKey of 6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid?
The InChIKey is LYKIKLQELLERRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2S/c7-4-1-3(6(10)11)8-5(2-12)9-4/h1,12H,2H2,(H,10,11).
What are the key properties of 6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid?
6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid has a molecular weight of 204.64 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 57070410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).