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

C8H6N2O2S — CID 131036257

IUPAC2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid
SMILESN#Cc1cnccc1SCC(=O)O
InChIInChI=1S/C8H6N2O2S/c9-3-6-4-10-2-1-7(6)13-5-8(11)12/h1-2,4H,5H2,(H,11,12)
InChIKeyPKXGKVPBCBIOHL-UHFFFAOYSA-N
MW194.22 g/mol
LogP1.13
Rot. Bonds3

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

2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid (PubChem CID 131036257) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is 2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid
PubChem CID131036257
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Name2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid
SMILESN#Cc1cnccc1SCC(=O)O
InChIInChI=1S/C8H6N2O2S/c9-3-6-4-10-2-1-7(6)13-5-8(11)12/h1-2,4H,5H2,(H,11,12)
InChIKeyPKXGKVPBCBIOHL-UHFFFAOYSA-N
XLogP1.13
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid (CID 131036257) is 2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid is N#Cc1cnccc1SCC(=O)O.
What is the InChIKey of 2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid?
The InChIKey is PKXGKVPBCBIOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c9-3-6-4-10-2-1-7(6)13-5-8(11)12/h1-2,4H,5H2,(H,11,12).
What are the key properties of 2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid?
2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid has a molecular weight of 194.22 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-pyridinyl)sulfanyl]acetic acid is sourced from PubChem (CID 131036257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).