4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid

C11H14N2O2S — CID 81243951

IUPAC4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1NCC1CCCS1
InChIInChI=1S/C11H14N2O2S/c14-11(15)9-7-12-4-3-10(9)13-6-8-2-1-5-16-8/h3-4,7-8H,1-2,5-6H2,(H,12,13)(H,14,15)
InChIKeyGYHUWFYGHFLUAR-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.09
Rot. Bonds4

About 4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid

4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid (PubChem CID 81243951) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
PubChem CID81243951
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1NCC1CCCS1
InChIInChI=1S/C11H14N2O2S/c14-11(15)9-7-12-4-3-10(9)13-6-8-2-1-5-16-8/h3-4,7-8H,1-2,5-6H2,(H,12,13)(H,14,15)
InChIKeyGYHUWFYGHFLUAR-UHFFFAOYSA-N
XLogP2.09
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid
CID 114895916
4-(propylamino)-N-(thian-2-ylmethyl)pyridine-3-carboxamide
CID 81245780
4-chloro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide
CID 81233110
4-amino-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585996
4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridine-3-carboxylic acid
CID 81243605
2-(thiolan-2-ylmethylamino)-5-(trifluoromethyl)benzoic acid
CID 80585375
4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81243983
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585301
3-(propylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
CID 105070782
4-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-3-sulfonamide
CID 80586298
3-[methyl(thiolan-2-ylmethyl)sulfamoyl]pyridine-4-carboxylic acid
CID 166247664
4-[(1-hydroxycyclohexyl)methylamino]pyridine-3-carboxylic acid
CID 114093576

Frequently Asked Questions

What is the IUPAC name of 4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid?
The IUPAC name of 4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid (CID 81243951) is 4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid is O=C(O)c1cnccc1NCC1CCCS1.
What is the InChIKey of 4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid?
The InChIKey is GYHUWFYGHFLUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c14-11(15)9-7-12-4-3-10(9)13-6-8-2-1-5-16-8/h3-4,7-8H,1-2,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid?
4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 81243951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).