3-(quinolin-8-ylmethylsulfinyl)propanoic acid

C13H13NO3S — CID 60983236

IUPAC3-(quinolin-8-ylmethylsulfinyl)propanoic acid
SMILESO=C(O)CCS(=O)Cc1cccc2cccnc12
InChIInChI=1S/C13H13NO3S/c15-12(16)6-8-18(17)9-11-4-1-3-10-5-2-7-14-13(10)11/h1-5,7H,6,8-9H2,(H,15,16)
InChIKeyVXIDFKIIRRTINT-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.96
Rot. Bonds5

About 3-(quinolin-8-ylmethylsulfinyl)propanoic acid

3-(quinolin-8-ylmethylsulfinyl)propanoic acid (PubChem CID 60983236) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(quinolin-8-ylmethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(quinolin-8-ylmethylsulfinyl)propanoic acid
PubChem CID60983236
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name3-(quinolin-8-ylmethylsulfinyl)propanoic acid
SMILESO=C(O)CCS(=O)Cc1cccc2cccnc12
InChIInChI=1S/C13H13NO3S/c15-12(16)6-8-18(17)9-11-4-1-3-10-5-2-7-14-13(10)11/h1-5,7H,6,8-9H2,(H,15,16)
InChIKeyVXIDFKIIRRTINT-UHFFFAOYSA-N
XLogP1.96
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

2-(quinolin-8-ylmethylsulfinyl)propanoic acid
CID 54883641
3-[methyl(quinolin-8-ylmethyl)amino]propanoic acid
CID 60987011
2-(quinolin-8-ylmethylamino)acetic acid
CID 43135065
2-methyl-1-(quinolin-8-ylmethylsulfinyl)propan-2-amine
CID 81189362
18-quinolin-8-yloctadec-9-enoic acid
CID 57187183
1-(quinolin-8-ylmethylsulfinyl)butan-2-amine
CID 81193448
3-[ethyl(quinolin-8-ylmethyl)amino]propanoic acid
CID 54899417
1-phenyl-2-quinolin-8-ylethanone
CID 171934139
6-quinolin-8-ylhexan-3-one
CID 132571149
bis(N-methyl-1-quinolin-8-ylmethanamine);oxalic acid
CID 121229149
aluminum quinolin-8-ylmethanol
CID 23124809
2-cyclopropyl-5-(quinolin-8-ylmethylsulfinylmethyl)-1,3,4-thiadiazole
CID 167884901

Frequently Asked Questions

What is the IUPAC name of 3-(quinolin-8-ylmethylsulfinyl)propanoic acid?
The IUPAC name of 3-(quinolin-8-ylmethylsulfinyl)propanoic acid (CID 60983236) is 3-(quinolin-8-ylmethylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(quinolin-8-ylmethylsulfinyl)propanoic acid?
The canonical SMILES for 3-(quinolin-8-ylmethylsulfinyl)propanoic acid is O=C(O)CCS(=O)Cc1cccc2cccnc12.
What is the InChIKey of 3-(quinolin-8-ylmethylsulfinyl)propanoic acid?
The InChIKey is VXIDFKIIRRTINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c15-12(16)6-8-18(17)9-11-4-1-3-10-5-2-7-14-13(10)11/h1-5,7H,6,8-9H2,(H,15,16).
What are the key properties of 3-(quinolin-8-ylmethylsulfinyl)propanoic acid?
3-(quinolin-8-ylmethylsulfinyl)propanoic acid has a molecular weight of 263.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(quinolin-8-ylmethylsulfinyl)propanoic acid is sourced from PubChem (CID 60983236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).