2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid

C11H12N2O2S — CID 695730

IUPAC2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)c(C#N)c(C)c1C
InChIInChI=1S/C11H12N2O2S/c1-6-7(2)9(4-12)11(13-8(6)3)16-5-10(14)15/h5H2,1-3H3,(H,14,15)
InChIKeyQPCNBFPZOZJIHO-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.06
Rot. Bonds3

About 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid (PubChem CID 695730) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid
PubChem CID695730
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)c(C#N)c(C)c1C
InChIInChI=1S/C11H12N2O2S/c1-6-7(2)9(4-12)11(13-8(6)3)16-5-10(14)15/h5H2,1-3H3,(H,14,15)
InChIKeyQPCNBFPZOZJIHO-UHFFFAOYSA-N
XLogP2.06
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-carbamoyl-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491474
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 7491456
2-ethylsulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 739743
2-[[3-cyano-5-(3-ethoxy-3-oxopropyl)-4,6-dimethyl-2-pyridinyl]sulfanyl]acetic acid
CID 650685
2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 91644305
N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7489605
2-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-phenylbenzamide
CID 24597687
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 17438795
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 17438789
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491574
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40646929

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid (CID 695730) is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid is Cc1nc(SCC(=O)O)c(C#N)c(C)c1C.
What is the InChIKey of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid?
The InChIKey is QPCNBFPZOZJIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-6-7(2)9(4-12)11(13-8(6)3)16-5-10(14)15/h5H2,1-3H3,(H,14,15).
What are the key properties of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid?
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid has a molecular weight of 236.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid is sourced from PubChem (CID 695730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).