2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid

C8H13NO2S — CID 43906986

IUPAC2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid
SMILESCC(SC1=NCCCC1)C(=O)O
InChIInChI=1S/C8H13NO2S/c1-6(8(10)11)12-7-4-2-3-5-9-7/h6H,2-5H2,1H3,(H,10,11)
InChIKeyGGVDDVDISHMLLL-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.78
Rot. Bonds2

About 2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid

2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid (PubChem CID 43906986) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid
PubChem CID43906986
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid
SMILESCC(SC1=NCCCC1)C(=O)O
InChIInChI=1S/C8H13NO2S/c1-6(8(10)11)12-7-4-2-3-5-9-7/h6H,2-5H2,1H3,(H,10,11)
InChIKeyGGVDDVDISHMLLL-UHFFFAOYSA-N
XLogP1.78
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid?
The IUPAC name of 2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid (CID 43906986) is 2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid is CC(SC1=NCCCC1)C(=O)O.
What is the InChIKey of 2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid?
The InChIKey is GGVDDVDISHMLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-6(8(10)11)12-7-4-2-3-5-9-7/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid?
2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid has a molecular weight of 187.26 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrahydropyridin-6-ylsulfanyl)propanoic acid is sourced from PubChem (CID 43906986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).