pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate

C11H15NO2S — CID 67377626

IUPACpentyl 2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCCCCOC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H15NO2S/c1-2-3-4-8-14-11(13)9-6-5-7-12-10(9)15/h5-7H,2-4,8H2,1H3,(H,12,15)
InChIKeyJHFFGONICDZWJB-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.09
Rot. Bonds5

About pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate

pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 67377626) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namepentyl 2-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID67377626
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namepentyl 2-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCCCCOC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H15NO2S/c1-2-3-4-8-14-11(13)9-6-5-7-12-10(9)15/h5-7H,2-4,8H2,1H3,(H,12,15)
InChIKeyJHFFGONICDZWJB-UHFFFAOYSA-N
XLogP3.09
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one
CID 175778873
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate (CID 67377626) is pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate is CCCCCOC(=O)c1ccc[nH]c1=S.
What is the InChIKey of pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is JHFFGONICDZWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-2-3-4-8-14-11(13)9-6-5-7-12-10(9)15/h5-7H,2-4,8H2,1H3,(H,12,15).
What are the key properties of pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate?
pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 225.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 67377626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).