6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid

C16H17NO2S — CID 81238328

IUPAC6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1cc(Sc2ccc(C(C)C)cc2)c(C(=O)O)cn1
InChIInChI=1S/C16H17NO2S/c1-10(2)12-4-6-13(7-5-12)20-15-8-11(3)17-9-14(15)16(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyXZLCUVXNBBHVMH-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.36
Rot. Bonds4

About 6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid

6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 81238328) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid
PubChem CID81238328
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1cc(Sc2ccc(C(C)C)cc2)c(C(=O)O)cn1
InChIInChI=1S/C16H17NO2S/c1-10(2)12-4-6-13(7-5-12)20-15-8-11(3)17-9-14(15)16(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyXZLCUVXNBBHVMH-UHFFFAOYSA-N
XLogP4.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid (CID 81238328) is 6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid is Cc1cc(Sc2ccc(C(C)C)cc2)c(C(=O)O)cn1.
What is the InChIKey of 6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is XZLCUVXNBBHVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-10(2)12-4-6-13(7-5-12)20-15-8-11(3)17-9-14(15)16(18)19/h4-10H,1-3H3,(H,18,19).
What are the key properties of 6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid?
6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 287.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 81238328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).