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

C12H14N2O2S — CID 5164638

IUPAC2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCC(C)Cc1ccc(C#N)c(SCC(=O)O)n1
InChIInChI=1S/C12H14N2O2S/c1-8(2)5-10-4-3-9(6-13)12(14-10)17-7-11(15)16/h3-4,8H,5,7H2,1-2H3,(H,15,16)
InChIKeyPCOZBYKOFFJUCU-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.33
Rot. Bonds5

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

2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 5164638) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID5164638
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCC(C)Cc1ccc(C#N)c(SCC(=O)O)n1
InChIInChI=1S/C12H14N2O2S/c1-8(2)5-10-4-3-9(6-13)12(14-10)17-7-11(15)16/h3-4,8H,5,7H2,1-2H3,(H,15,16)
InChIKeyPCOZBYKOFFJUCU-UHFFFAOYSA-N
XLogP2.33
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.33
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-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid (CID 5164638) is 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid is CC(C)Cc1ccc(C#N)c(SCC(=O)O)n1.
What is the InChIKey of 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is PCOZBYKOFFJUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8(2)5-10-4-3-9(6-13)12(14-10)17-7-11(15)16/h3-4,8H,5,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 250.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 5164638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).