2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid

C13H19NO3S — CID 105352765

IUPAC2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ncc(C)c(OC)c1C)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-5-11(13(15)16)18-7-10-9(3)12(17-4)8(2)6-14-10/h6,11H,5,7H2,1-4H3,(H,15,16)
InChIKeyCVRGADCLECKXBN-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.80
Rot. Bonds6

About 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid (PubChem CID 105352765) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid
PubChem CID105352765
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1ncc(C)c(OC)c1C)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-5-11(13(15)16)18-7-10-9(3)12(17-4)8(2)6-14-10/h6,11H,5,7H2,1-4H3,(H,15,16)
InChIKeyCVRGADCLECKXBN-UHFFFAOYSA-N
XLogP2.80
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid (CID 105352765) is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid is CCC(SCc1ncc(C)c(OC)c1C)C(=O)O.
What is the InChIKey of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid?
The InChIKey is CVRGADCLECKXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-5-11(13(15)16)18-7-10-9(3)12(17-4)8(2)6-14-10/h6,11H,5,7H2,1-4H3,(H,15,16).
What are the key properties of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid?
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105352765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).