2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid

C11H12N2O3S — CID 714279

IUPAC2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid
SMILESCOCc1cc(C)nc(SCC(=O)O)c1C#N
InChIInChI=1S/C11H12N2O3S/c1-7-3-8(5-16-2)9(4-12)11(13-7)17-6-10(14)15/h3H,5-6H2,1-2H3,(H,14,15)
InChIKeyMJLLTDZSIPEIAO-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.58
Rot. Bonds5

About 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid

2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 714279) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid
PubChem CID714279
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid
SMILESCOCc1cc(C)nc(SCC(=O)O)c1C#N
InChIInChI=1S/C11H12N2O3S/c1-7-3-8(5-16-2)9(4-12)11(13-7)17-6-10(14)15/h3H,5-6H2,1-2H3,(H,14,15)
InChIKeyMJLLTDZSIPEIAO-UHFFFAOYSA-N
XLogP1.58
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid (CID 714279) is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid is COCc1cc(C)nc(SCC(=O)O)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is MJLLTDZSIPEIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-7-3-8(5-16-2)9(4-12)11(13-7)17-6-10(14)15/h3H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 252.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 714279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).