4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid

C16H17NO2S2 — CID 61359522

IUPAC4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCCSc2ccccc2)n1
InChIInChI=1S/C16H17NO2S2/c1-11-10-12(2)17-15(14(11)16(18)19)21-9-8-20-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyOWIGGLXUSBSYST-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.28
Rot. Bonds6

About 4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid

4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 61359522) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID61359522
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCCSc2ccccc2)n1
InChIInChI=1S/C16H17NO2S2/c1-11-10-12(2)17-15(14(11)16(18)19)21-9-8-20-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyOWIGGLXUSBSYST-UHFFFAOYSA-N
XLogP4.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63653201
2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60676413
4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 60704995
2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 81105842
4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 106449560
4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 61492732
2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
CID 103177424
2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 55061386
2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 65364374
4,6-dimethyl-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 54896310
2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 79681818
2-(2-fluorophenyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 60677697

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid (CID 61359522) is 4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SCCSc2ccccc2)n1.
What is the InChIKey of 4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is OWIGGLXUSBSYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-11-10-12(2)17-15(14(11)16(18)19)21-9-8-20-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid?
4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 61359522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).