2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid

C17H23NO2S — CID 17038871

IUPAC2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCC1CCCN2CCCCC12
InChIInChI=1S/C17H23NO2S/c19-17(20)14-7-1-2-9-16(14)21-12-13-6-5-11-18-10-4-3-8-15(13)18/h1-2,7,9,13,15H,3-6,8,10-12H2,(H,19,20)
InChIKeyFUSMGHBUCDVHPC-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.74
Rot. Bonds4

About 2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid

2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid (PubChem CID 17038871) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid
PubChem CID17038871
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCC1CCCN2CCCCC12
InChIInChI=1S/C17H23NO2S/c19-17(20)14-7-1-2-9-16(14)21-12-13-6-5-11-18-10-4-3-8-15(13)18/h1-2,7,9,13,15H,3-6,8,10-12H2,(H,19,20)
InChIKeyFUSMGHBUCDVHPC-UHFFFAOYSA-N
XLogP3.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid with MolForge

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Related Compounds

(1S,9aR)-1-(2,2-diphenylethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 53304968
2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
CID 93153288
2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]acetamide
CID 53304819
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-hydroxybenzoate
CID 11915168
(1R,9aR)-1-[(4-fluorophenyl)sulfanylmethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 11471491
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]acetic acid
CID 131186064
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate
CID 10980529
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 11873105
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 929092
2-(2-ethylcyclohexyl)sulfanylbenzoic acid
CID 63862824
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408
N-[2-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]ethyl]-2-chlorobenzamide
CID 46983350

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid (CID 17038871) is 2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid is O=C(O)c1ccccc1SCC1CCCN2CCCCC12.
What is the InChIKey of 2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid?
The InChIKey is FUSMGHBUCDVHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c19-17(20)14-7-1-2-9-16(14)21-12-13-6-5-11-18-10-4-3-8-15(13)18/h1-2,7,9,13,15H,3-6,8,10-12H2,(H,19,20).
What are the key properties of 2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid?
2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid has a molecular weight of 305.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 17038871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).