6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid

C16H17NO3S — CID 61304915

IUPAC6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc(C)cc(OCCSc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C16H17NO3S/c1-11-7-12(2)9-14(8-11)20-5-6-21-15-4-3-13(10-17-15)16(18)19/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)
InChIKeyLUJSLSOUNAAABT-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.57
Rot. Bonds6

About 6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid

6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 61304915) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid
PubChem CID61304915
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1cc(C)cc(OCCSc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C16H17NO3S/c1-11-7-12(2)9-14(8-11)20-5-6-21-15-4-3-13(10-17-15)16(18)19/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)
InChIKeyLUJSLSOUNAAABT-UHFFFAOYSA-N
XLogP3.57
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid (CID 61304915) is 6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid is Cc1cc(C)cc(OCCSc2ccc(C(=O)O)cn2)c1.
What is the InChIKey of 6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is LUJSLSOUNAAABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-7-12(2)9-14(8-11)20-5-6-21-15-4-3-13(10-17-15)16(18)19/h3-4,7-10H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid?
6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 61304915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).