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

C9H8N2O2S — CID 685864

IUPAC2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid
SMILESCc1ccc(C#N)c(SCC(=O)O)n1
InChIInChI=1S/C9H8N2O2S/c1-6-2-3-7(4-10)9(11-6)14-5-8(12)13/h2-3H,5H2,1H3,(H,12,13)
InChIKeyQYCYSQBOJXUZOE-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.44
Rot. Bonds3

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

2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid (PubChem CID 685864) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid
PubChem CID685864
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid
SMILESCc1ccc(C#N)c(SCC(=O)O)n1
InChIInChI=1S/C9H8N2O2S/c1-6-2-3-7(4-10)9(11-6)14-5-8(12)13/h2-3H,5H2,1H3,(H,12,13)
InChIKeyQYCYSQBOJXUZOE-UHFFFAOYSA-N
XLogP1.44
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid (CID 685864) is 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid is Cc1ccc(C#N)c(SCC(=O)O)n1.
What is the InChIKey of 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid?
The InChIKey is QYCYSQBOJXUZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-6-2-3-7(4-10)9(11-6)14-5-8(12)13/h2-3H,5H2,1H3,(H,12,13).
What are the key properties of 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid?
2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid has a molecular weight of 208.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid is sourced from PubChem (CID 685864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).