2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid

C11H13NO2S — CID 121316120

IUPAC2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid
SMILESC=Cc1cc(C)nc(CSCC(=O)O)c1
InChIInChI=1S/C11H13NO2S/c1-3-9-4-8(2)12-10(5-9)6-15-7-11(13)14/h3-5H,1,6-7H2,2H3,(H,13,14)
InChIKeyBYWLBWSSUSZTEL-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.35
Rot. Bonds5

About 2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid

2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid (PubChem CID 121316120) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid
PubChem CID121316120
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid
SMILESC=Cc1cc(C)nc(CSCC(=O)O)c1
InChIInChI=1S/C11H13NO2S/c1-3-9-4-8(2)12-10(5-9)6-15-7-11(13)14/h3-5H,1,6-7H2,2H3,(H,13,14)
InChIKeyBYWLBWSSUSZTEL-UHFFFAOYSA-N
XLogP2.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid (CID 121316120) is 2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid is C=Cc1cc(C)nc(CSCC(=O)O)c1.
What is the InChIKey of 2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid?
The InChIKey is BYWLBWSSUSZTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-3-9-4-8(2)12-10(5-9)6-15-7-11(13)14/h3-5H,1,6-7H2,2H3,(H,13,14).
What are the key properties of 2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid?
2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid has a molecular weight of 223.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenyl-6-methyl-2-pyridinyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 121316120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).