4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid

C13H13NO3S — CID 81053250

IUPAC4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(SCc2ccco2)c(C(=O)O)c(C)n1
InChIInChI=1S/C13H13NO3S/c1-8-6-11(12(13(15)16)9(2)14-8)18-7-10-4-3-5-17-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyLKJYCSZUAGOUNX-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.28
Rot. Bonds4

About 4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid

4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid (PubChem CID 81053250) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid
PubChem CID81053250
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(SCc2ccco2)c(C(=O)O)c(C)n1
InChIInChI=1S/C13H13NO3S/c1-8-6-11(12(13(15)16)9(2)14-8)18-7-10-4-3-5-17-10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyLKJYCSZUAGOUNX-UHFFFAOYSA-N
XLogP3.28
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid
CID 114791975
4-ethylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
CID 81053869
2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid
CID 114888767
4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
CID 81053792
2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658664
2-(furan-2-ylmethylsulfanyl)-4-methylpyridine
CID 91863097
2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid
CID 113457461
N-ethyl-4-(furan-2-ylmethylsulfanyl)-6-methylpyrimidin-2-amine
CID 80893163
2-[4-(furan-2-yl)butan-2-ylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553533
3-(furan-2-ylmethylsulfanyl)-4-methylaniline
CID 62588700
2-(furan-2-ylmethylsulfanyl)-N-(4-methylphenyl)propanamide
CID 23970430
furan-2-ylmethylsulfanylformic acid
CID 87843424

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid (CID 81053250) is 4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid is Cc1cc(SCc2ccco2)c(C(=O)O)c(C)n1.
What is the InChIKey of 4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is LKJYCSZUAGOUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8-6-11(12(13(15)16)9(2)14-8)18-7-10-4-3-5-17-10/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid?
4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylsulfanyl)-2,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 81053250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).