2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid

C9H11NO2S — CID 131052499

IUPAC2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid
SMILESCc1cnc(SCC(=O)O)c(C)c1
InChIInChI=1S/C9H11NO2S/c1-6-3-7(2)9(10-4-6)13-5-8(11)12/h3-4H,5H2,1-2H3,(H,11,12)
InChIKeyNBNHATHYGIBBIA-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.88
Rot. Bonds3

About 2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid

2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid (PubChem CID 131052499) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid
PubChem CID131052499
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid
SMILESCc1cnc(SCC(=O)O)c(C)c1
InChIInChI=1S/C9H11NO2S/c1-6-3-7(2)9(10-4-6)13-5-8(11)12/h3-4H,5H2,1-2H3,(H,11,12)
InChIKeyNBNHATHYGIBBIA-UHFFFAOYSA-N
XLogP1.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,6-dimethylpyrazin-2-yl)sulfanylacetic acid
CID 60631564
2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063379
3,5-dimethylpyridine-2-carboxylic acid
CID 15426890
2-(3-aminopyrazin-2-yl)sulfanylacetic acid
CID 106677989
2-(3-tert-butyl-6-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetic acid
CID 79301170
2-[[4-methyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393047
2-[[2-methyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602424
5-methyl-6-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyridine-3-carbaldehyde
CID 114236240
methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate
CID 80639695
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-[3-(3-amino-3-oxopropyl)-6-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79301674
2-[1-(4-bromo-2,6-dimethylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81343801

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid (CID 131052499) is 2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid is Cc1cnc(SCC(=O)O)c(C)c1.
What is the InChIKey of 2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid?
The InChIKey is NBNHATHYGIBBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-6-3-7(2)9(10-4-6)13-5-8(11)12/h3-4H,5H2,1-2H3,(H,11,12).
What are the key properties of 2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid?
2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid has a molecular weight of 197.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-2-pyridinyl)sulfanyl]acetic acid is sourced from PubChem (CID 131052499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).