1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C14H23NO2S — CID 66470759

IUPAC1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1C1CCSC1
InChIInChI=1S/C14H23NO2S/c16-14(17)13-6-5-10-3-1-2-4-12(10)15(13)11-7-8-18-9-11/h10-13H,1-9H2,(H,16,17)
InChIKeyBBISLGDKCQQHTA-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.60
Rot. Bonds2

About 1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66470759) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66470759
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1C1CCSC1
InChIInChI=1S/C14H23NO2S/c16-14(17)13-6-5-10-3-1-2-4-12(10)15(13)11-7-8-18-9-11/h10-13H,1-9H2,(H,16,17)
InChIKeyBBISLGDKCQQHTA-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471161
1-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470314
1-(2,6-dimethylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471760
1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79947318
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469303
1-(oxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471724
1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942
2-oxo-3-(thiolan-3-yl)-1,3-oxazolidine-4-carboxylic acid
CID 115006185
1-(2-hydroxycycloheptyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469494
1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469308
1-pentanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469665

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66470759) is 1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is O=C(O)C1CCC2CCCCC2N1C1CCSC1.
What is the InChIKey of 1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is BBISLGDKCQQHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c16-14(17)13-6-5-10-3-1-2-4-12(10)15(13)11-7-8-18-9-11/h10-13H,1-9H2,(H,16,17).
What are the key properties of 1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 269.41 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66470759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).