2-butylsulfanyl-2-pyridin-3-ylpropanoic acid

C12H17NO2S — CID 114994633

IUPAC2-butylsulfanyl-2-pyridin-3-ylpropanoic acid
SMILESCCCCSC(C)(C(=O)O)c1cccnc1
InChIInChI=1S/C12H17NO2S/c1-3-4-8-16-12(2,11(14)15)10-6-5-7-13-9-10/h5-7,9H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyWPVVMSAHRWIROT-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.91
Rot. Bonds6

About 2-butylsulfanyl-2-pyridin-3-ylpropanoic acid

2-butylsulfanyl-2-pyridin-3-ylpropanoic acid (PubChem CID 114994633) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-butylsulfanyl-2-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-butylsulfanyl-2-pyridin-3-ylpropanoic acid
PubChem CID114994633
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-butylsulfanyl-2-pyridin-3-ylpropanoic acid
SMILESCCCCSC(C)(C(=O)O)c1cccnc1
InChIInChI=1S/C12H17NO2S/c1-3-4-8-16-12(2,11(14)15)10-6-5-7-13-9-10/h5-7,9H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyWPVVMSAHRWIROT-UHFFFAOYSA-N
XLogP2.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-propylsulfanyl-2-pyridin-3-ylpropanoic acid
CID 114987629
17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione
CID 173099527
3-(5-methylnonan-5-yl)pyridine
CID 139543665
(2S)-2-amino-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 71485674
3-(2-methyloctan-2-yl)pyridine
CID 126558457
2-(2-methylbutan-2-ylamino)-2-pyridin-3-ylpropanoic acid
CID 114990173
3-hydroxy-3-methyl-2-phenyl-2-pyridin-3-ylpentanoic acid
CID 68961783
2-(methylamino)-2-pyridin-3-ylpropanoic acid
CID 43753628
3-(propylamino)-3-pyridin-3-ylbutanoic acid
CID 65234305
N,N-diethyl-2-hydroxy-4,4-dimethyl-2-pyridin-3-ylpentanamide
CID 11076778
2-[acetyl(propan-2-yl)amino]-2-pyridin-3-ylpropanoic acid
CID 63704055
(2S)-2-pyridin-3-ylbutan-2-amine
CID 93358668

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-2-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-butylsulfanyl-2-pyridin-3-ylpropanoic acid (CID 114994633) is 2-butylsulfanyl-2-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-butylsulfanyl-2-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-butylsulfanyl-2-pyridin-3-ylpropanoic acid is CCCCSC(C)(C(=O)O)c1cccnc1.
What is the InChIKey of 2-butylsulfanyl-2-pyridin-3-ylpropanoic acid?
The InChIKey is WPVVMSAHRWIROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-4-8-16-12(2,11(14)15)10-6-5-7-13-9-10/h5-7,9H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of 2-butylsulfanyl-2-pyridin-3-ylpropanoic acid?
2-butylsulfanyl-2-pyridin-3-ylpropanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-2-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 114994633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).