2-(quinolin-8-ylmethylsulfinyl)propanoic acid

C13H13NO3S — CID 54883641

IUPAC2-(quinolin-8-ylmethylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1cccc2cccnc12
InChIInChI=1S/C13H13NO3S/c1-9(13(15)16)18(17)8-11-5-2-4-10-6-3-7-14-12(10)11/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyYEHBBRHQVWSYGU-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.96
Rot. Bonds4

About 2-(quinolin-8-ylmethylsulfinyl)propanoic acid

2-(quinolin-8-ylmethylsulfinyl)propanoic acid (PubChem CID 54883641) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(quinolin-8-ylmethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-(quinolin-8-ylmethylsulfinyl)propanoic acid
PubChem CID54883641
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-(quinolin-8-ylmethylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1cccc2cccnc12
InChIInChI=1S/C13H13NO3S/c1-9(13(15)16)18(17)8-11-5-2-4-10-6-3-7-14-12(10)11/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyYEHBBRHQVWSYGU-UHFFFAOYSA-N
XLogP1.96
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(quinolin-8-ylmethylsulfinyl)propanoic acid
CID 60983236
2-(quinolin-8-ylmethylamino)propanoic acid
CID 43467362
3-methyl-2-(quinolin-8-ylmethylamino)butanoic acid
CID 43468279
2,3-dimethyl-2-(quinolin-8-ylmethyl)butanoic acid
CID 83149658
2-amino-N-(quinolin-8-ylmethyl)propanamide
CID 81427001
2-(pyridin-2-ylmethylsulfinyl)propanoic acid
CID 60982235
(2R)-2-amino-N-(2-quinolin-8-ylethyl)propanamide
CID 78983595
1-(quinolin-8-ylmethylsulfinyl)butan-2-amine
CID 81193448
bis(N-methyl-1-quinolin-8-ylmethanamine);oxalic acid
CID 121229149
2-methyl-1-(quinolin-8-ylmethylsulfinyl)propan-2-amine
CID 81189362
1-phenyl-2-quinolin-8-ylethanone
CID 171934139
1-quinolin-8-ylpropan-2-amine
CID 63968867

Frequently Asked Questions

What is the IUPAC name of 2-(quinolin-8-ylmethylsulfinyl)propanoic acid?
The IUPAC name of 2-(quinolin-8-ylmethylsulfinyl)propanoic acid (CID 54883641) is 2-(quinolin-8-ylmethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-(quinolin-8-ylmethylsulfinyl)propanoic acid?
The canonical SMILES for 2-(quinolin-8-ylmethylsulfinyl)propanoic acid is CC(C(=O)O)S(=O)Cc1cccc2cccnc12.
What is the InChIKey of 2-(quinolin-8-ylmethylsulfinyl)propanoic acid?
The InChIKey is YEHBBRHQVWSYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-9(13(15)16)18(17)8-11-5-2-4-10-6-3-7-14-12(10)11/h2-7,9H,8H2,1H3,(H,15,16).
What are the key properties of 2-(quinolin-8-ylmethylsulfinyl)propanoic acid?
2-(quinolin-8-ylmethylsulfinyl)propanoic acid has a molecular weight of 263.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinolin-8-ylmethylsulfinyl)propanoic acid is sourced from PubChem (CID 54883641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).