4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid

C13H17NO3S — CID 158861736

IUPAC4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid
SMILESCC(C)(C)Sc1ccc(C(=O)CCC(=O)O)nc1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)18-9-4-5-10(14-8-9)11(15)6-7-12(16)17/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyAJBZUGHRPKZLBF-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.02
Rot. Bonds5

About 4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid

4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid (PubChem CID 158861736) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid
PubChem CID158861736
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid
SMILESCC(C)(C)Sc1ccc(C(=O)CCC(=O)O)nc1
InChIInChI=1S/C13H17NO3S/c1-13(2,3)18-9-4-5-10(14-8-9)11(15)6-7-12(16)17/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyAJBZUGHRPKZLBF-UHFFFAOYSA-N
XLogP3.02
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-tert-butylsulfanylpyridine-2-carbonyl)amino]acetic acid
CID 70696313
1-(5-propylsulfanyl-2-pyridinyl)propan-1-one
CID 112583931
1-(5-methylsulfanyl-2-pyridinyl)propan-1-one
CID 68711933
1-(5-phenylsulfanyl-2-pyridinyl)propan-1-one
CID 112583933
1-[5-[2-(diethylamino)ethylsulfanyl]-2-pyridinyl]propan-1-one
CID 112584005
6-[(6-propanoyl-3-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 115938818
2-bromo-5-tert-butylsulfanylpyridine
CID 18427286
1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one
CID 112584006
(1S)-1-(5-tert-butylsulfanyl-2-pyridinyl)propan-1-ol
CID 103939309
1-cyclopropyl-3-(5-methylsulfanyl-2-pyridinyl)propane-1,3-dione
CID 19931779
2-[2-[(6-propanoyl-3-pyridinyl)sulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 115938820
1-(5-pentylsulfanyl-2-pyridinyl)ethanone
CID 107750438

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid?
The IUPAC name of 4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid (CID 158861736) is 4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid is CC(C)(C)Sc1ccc(C(=O)CCC(=O)O)nc1.
What is the InChIKey of 4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid?
The InChIKey is AJBZUGHRPKZLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,3)18-9-4-5-10(14-8-9)11(15)6-7-12(16)17/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid?
4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid has a molecular weight of 267.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butylsulfanyl-2-pyridinyl)-4-oxobutanoic acid is sourced from PubChem (CID 158861736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).