2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid

C15H15NO2S — CID 62253887

IUPAC2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
SMILESCc1cccnc1SC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H15NO2S/c1-11-6-5-9-16-14(11)19-13(15(17)18)10-12-7-3-2-4-8-12/h2-9,13H,10H2,1H3,(H,17,18)
InChIKeyNORNOHWCHPRSLY-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.18
Rot. Bonds5

About 2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid

2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid (PubChem CID 62253887) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
PubChem CID62253887
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
SMILESCc1cccnc1SC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H15NO2S/c1-11-6-5-9-16-14(11)19-13(15(17)18)10-12-7-3-2-4-8-12/h2-9,13H,10H2,1H3,(H,17,18)
InChIKeyNORNOHWCHPRSLY-UHFFFAOYSA-N
XLogP3.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 105366565
methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate
CID 155298465
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909
3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid
CID 61252592
3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 60793479
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid
CID 61239968
3-[(3-methyl-2-pyridinyl)sulfanyl]butan-1-ol
CID 66136520
2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid
CID 113432101
2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 114835509
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
CID 62472338
2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 11644442

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid (CID 62253887) is 2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid is Cc1cccnc1SC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid?
The InChIKey is NORNOHWCHPRSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-11-6-5-9-16-14(11)19-13(15(17)18)10-12-7-3-2-4-8-12/h2-9,13H,10H2,1H3,(H,17,18).
What are the key properties of 2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid?
2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid has a molecular weight of 273.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 62253887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).