4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C13H15NO2S — CID 22397819

IUPAC4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCSc1cccc(C2=CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H15NO2S/c1-17-12-4-2-3-11(9-12)10-5-7-14(8-6-10)13(15)16/h2-5,9H,6-8H2,1H3,(H,15,16)
InChIKeyPZTYQLCSKOVFPI-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.18
Rot. Bonds2

About 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 22397819) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID22397819
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCSc1cccc(C2=CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H15NO2S/c1-17-12-4-2-3-11(9-12)10-5-7-14(8-6-10)13(15)16/h2-5,9H,6-8H2,1H3,(H,15,16)
InChIKeyPZTYQLCSKOVFPI-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(Trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
CID 10688636
Methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054670
Tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054740
Tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid
CID 67054743
Methyl 4-[2-fluoro-3-(methylsulfonyl)-phenyl]-3,6-dihydropyridine-1(2H)-carboxylate
CID 67533257
Methyl 4-[2-fluoro-3-(methylthio)phenyl]-3,6-dihydropyridine-1(2H)-carboxylate
CID 67533511
(2R,4S)-4-fluoro-2-(3-fluoro-5-methylsulfanylphenyl)pyrrolidine-1-carboxylic acid
CID 146303197
4-[2-(Trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
CID 151225538
4-(3-Methylsulfanyl-phenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid methyl ester
CID 12988966
4-(3-Methanesulfonyl-phenyl)-3,6-dihydro-2h-pyridine-1-carboxylic acid methyl ester
CID 12988967
S-(3-methylphenyl) N,N-diethylcarbamothioate
CID 12916476
4-[1-[3-(Trifluoromethyl)phenyl]sulfanylethyl]piperidine-1-carboxylic acid
CID 162568334

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 22397819) is 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is CSc1cccc(C2=CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is PZTYQLCSKOVFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-17-12-4-2-3-11(9-12)10-5-7-14(8-6-10)13(15)16/h2-5,9H,6-8H2,1H3,(H,15,16).
What are the key properties of 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 249.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 22397819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).