2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid

C8H6ClN3O2S2 — CID 87425786

IUPAC2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid
SMILESCSc1nc(Cl)c(C#N)c(SCC(=O)O)n1
InChIInChI=1S/C8H6ClN3O2S2/c1-15-8-11-6(9)4(2-10)7(12-8)16-3-5(13)14/h3H2,1H3,(H,13,14)
InChIKeyDGRWOGTYKFWQQU-UHFFFAOYSA-N
MW275.74 g/mol
LogP1.90
Rot. Bonds4

About 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid

2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid (PubChem CID 87425786) has the molecular formula C8H6ClN3O2S2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid
PubChem CID87425786
Molecular FormulaC8H6ClN3O2S2
Molecular Weight275.74 g/mol
Exact Mass274.96
IUPAC Name2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid
SMILESCSc1nc(Cl)c(C#N)c(SCC(=O)O)n1
InChIInChI=1S/C8H6ClN3O2S2/c1-15-8-11-6(9)4(2-10)7(12-8)16-3-5(13)14/h3H2,1H3,(H,13,14)
InChIKeyDGRWOGTYKFWQQU-UHFFFAOYSA-N
XLogP1.90
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid (CID 87425786) is 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid is CSc1nc(Cl)c(C#N)c(SCC(=O)O)n1.
What is the InChIKey of 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is DGRWOGTYKFWQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2S2/c1-15-8-11-6(9)4(2-10)7(12-8)16-3-5(13)14/h3H2,1H3,(H,13,14).
What are the key properties of 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 275.74 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 87425786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).