1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid

C17H19NO2S — CID 87523799

IUPAC1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid
SMILESCCCCCn1cc(C(=O)O)c(=S)cc1-c1ccccc1
InChIInChI=1S/C17H19NO2S/c1-2-3-7-10-18-12-14(17(19)20)16(21)11-15(18)13-8-5-4-6-9-13/h4-6,8-9,11-12H,2-3,7,10H2,1H3,(H,19,20)
InChIKeyAVRRHYYMHZJKFW-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.77
Rot. Bonds6

About 1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid

1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid (PubChem CID 87523799) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid
PubChem CID87523799
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid
SMILESCCCCCn1cc(C(=O)O)c(=S)cc1-c1ccccc1
InChIInChI=1S/C17H19NO2S/c1-2-3-7-10-18-12-14(17(19)20)16(21)11-15(18)13-8-5-4-6-9-13/h4-6,8-9,11-12H,2-3,7,10H2,1H3,(H,19,20)
InChIKeyAVRRHYYMHZJKFW-UHFFFAOYSA-N
XLogP4.77
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid?
The IUPAC name of 1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid (CID 87523799) is 1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid.
What is the SMILES notation for 1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid?
The canonical SMILES for 1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid is CCCCCn1cc(C(=O)O)c(=S)cc1-c1ccccc1.
What is the InChIKey of 1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid?
The InChIKey is AVRRHYYMHZJKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-2-3-7-10-18-12-14(17(19)20)16(21)11-15(18)13-8-5-4-6-9-13/h4-6,8-9,11-12H,2-3,7,10H2,1H3,(H,19,20).
What are the key properties of 1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid?
1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-6-phenyl-4-sulfanylidenepyridine-3-carboxylic acid is sourced from PubChem (CID 87523799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).