1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid

C7H11NO4S — CID 152661850

IUPAC1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
SMILESCS(=O)(=O)N1CC=C(C(=O)O)CC1
InChIInChI=1S/C7H11NO4S/c1-13(11,12)8-4-2-6(3-5-8)7(9)10/h2H,3-5H2,1H3,(H,9,10)
InChIKeyZJSHJSFQBXYSCN-UHFFFAOYSA-N
MW205.23 g/mol
LogP-0.34
Rot. Bonds2

About 1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid

1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid (PubChem CID 152661850) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is 1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
PubChem CID152661850
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
SMILESCS(=O)(=O)N1CC=C(C(=O)O)CC1
InChIInChI=1S/C7H11NO4S/c1-13(11,12)8-4-2-6(3-5-8)7(9)10/h2H,3-5H2,1H3,(H,9,10)
InChIKeyZJSHJSFQBXYSCN-UHFFFAOYSA-N
XLogP-0.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methoxycarbonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 70614874
1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 67973497
(2-methylpiperidin-1-yl)-(1-methylsulfonyl-2,5-dihydropyrrol-3-yl)methanone
CID 73440577
(3-methylpiperidin-1-yl)-(1-methylsulfonyl-2,5-dihydropyrrol-3-yl)methanone
CID 73440576
4-[1-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]ethyl]piperidine-1-carboxylic acid
CID 141285206
4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-3-amine
CID 126494696
2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
CID 114408395
1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione
CID 154697560
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;oxalic acid
CID 11983341
ethene;1-methylsulfonylpiperidin-4-one
CID 18673809
ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 130205049
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
CID 114459831

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid?
The IUPAC name of 1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid (CID 152661850) is 1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid.
What is the SMILES notation for 1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid?
The canonical SMILES for 1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid is CS(=O)(=O)N1CC=C(C(=O)O)CC1.
What is the InChIKey of 1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid?
The InChIKey is ZJSHJSFQBXYSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c1-13(11,12)8-4-2-6(3-5-8)7(9)10/h2H,3-5H2,1H3,(H,9,10).
What are the key properties of 1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid?
1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid has a molecular weight of 205.23 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid is sourced from PubChem (CID 152661850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).