3-(pyridin-4-ylmethylsulfinyl)butanoic acid

C10H13NO3S — CID 66115277

IUPAC3-(pyridin-4-ylmethylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1ccncc1
InChIInChI=1S/C10H13NO3S/c1-8(6-10(12)13)15(14)7-9-2-4-11-5-3-9/h2-5,8H,6-7H2,1H3,(H,12,13)
InChIKeyMHINNLWWTMQXRN-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.19
Rot. Bonds5

About 3-(pyridin-4-ylmethylsulfinyl)butanoic acid

3-(pyridin-4-ylmethylsulfinyl)butanoic acid (PubChem CID 66115277) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(pyridin-4-ylmethylsulfinyl)butanoic acid.

Molecular Properties

Compound Name3-(pyridin-4-ylmethylsulfinyl)butanoic acid
PubChem CID66115277
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name3-(pyridin-4-ylmethylsulfinyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1ccncc1
InChIInChI=1S/C10H13NO3S/c1-8(6-10(12)13)15(14)7-9-2-4-11-5-3-9/h2-5,8H,6-7H2,1H3,(H,12,13)
InChIKeyMHINNLWWTMQXRN-UHFFFAOYSA-N
XLogP1.19
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
CID 66114827
3-(2,3-dihydro-1H-inden-5-ylmethylsulfinyl)butanoic acid
CID 66113048
3-[(5-ethylthiophen-2-yl)methylsulfinyl]butanoic acid
CID 66113932
3-(2-pyridin-2-ylethylsulfinyl)butanoic acid
CID 66115725
3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid
CID 66114815
(3S)-3-(pyridin-4-ylamino)butanoic acid;dihydrochloride
CID 71432875
3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid
CID 66115946
3-methyl-4-(4-pyridin-4-ylphenyl)butanoic acid
CID 82543408
3-methyl-5-[methyl(2-pyridin-4-ylethyl)amino]-5-oxopentanoic acid
CID 62966262
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid
CID 66116166
3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 107119222

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylmethylsulfinyl)butanoic acid?
The IUPAC name of 3-(pyridin-4-ylmethylsulfinyl)butanoic acid (CID 66115277) is 3-(pyridin-4-ylmethylsulfinyl)butanoic acid.
What is the SMILES notation for 3-(pyridin-4-ylmethylsulfinyl)butanoic acid?
The canonical SMILES for 3-(pyridin-4-ylmethylsulfinyl)butanoic acid is CC(CC(=O)O)S(=O)Cc1ccncc1.
What is the InChIKey of 3-(pyridin-4-ylmethylsulfinyl)butanoic acid?
The InChIKey is MHINNLWWTMQXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8(6-10(12)13)15(14)7-9-2-4-11-5-3-9/h2-5,8H,6-7H2,1H3,(H,12,13).
What are the key properties of 3-(pyridin-4-ylmethylsulfinyl)butanoic acid?
3-(pyridin-4-ylmethylsulfinyl)butanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylmethylsulfinyl)butanoic acid is sourced from PubChem (CID 66115277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).