2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid

C12H17NO2S — CID 114994631

IUPAC2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid
SMILESCC(C)CSC(C)(C(=O)O)c1ccncc1
InChIInChI=1S/C12H17NO2S/c1-9(2)8-16-12(3,11(14)15)10-4-6-13-7-5-10/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyDZYFUGVKPAXOIB-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.77
Rot. Bonds5

About 2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid

2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid (PubChem CID 114994631) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid
PubChem CID114994631
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid
SMILESCC(C)CSC(C)(C(=O)O)c1ccncc1
InChIInChI=1S/C12H17NO2S/c1-9(2)8-16-12(3,11(14)15)10-4-6-13-7-5-10/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyDZYFUGVKPAXOIB-UHFFFAOYSA-N
XLogP2.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-propan-2-yloxy-2-pyridin-4-ylpropanoic acid
CID 82238702
3-hydroxy-2-methyl-3-pyridin-4-ylbutanoic acid
CID 62397995
2-(butan-2-ylamino)-2-pyridin-4-ylpropanoic acid
CID 61024665
2-propylsulfanyl-2-pyridin-3-ylpropanoic acid
CID 114987629
2-amino-2-pyridin-4-ylpropanoic acid;hydrochloride
CID 146014247
3-amino-N-(2-methyl-2-pyridin-4-ylpropyl)butanamide
CID 115154468
2-methoxy-2-pyridin-4-ylpropanoic acid
CID 82236563
2-(dimethylamino)-2-pyridin-4-ylpropanoic acid
CID 43803131
2-(1-methoxypropan-2-ylamino)-2-pyridin-4-ylpropanoic acid
CID 114990587
2-[(1-amino-1-oxopropan-2-yl)amino]-2-pyridin-4-ylpropanoic acid
CID 114990339
2-methyl-2-[(2-methyl-2-pyridin-4-ylpropyl)amino]propanoic acid
CID 115128210
2-butylsulfanyl-2-pyridin-3-ylpropanoic acid
CID 114994633

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid?
The IUPAC name of 2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid (CID 114994631) is 2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid?
The canonical SMILES for 2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid is CC(C)CSC(C)(C(=O)O)c1ccncc1.
What is the InChIKey of 2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid?
The InChIKey is DZYFUGVKPAXOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(2)8-16-12(3,11(14)15)10-4-6-13-7-5-10/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of 2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid?
2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)-2-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 114994631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).