[4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate

C17H16FNO3S — CID 2097407

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO3S/c1-23-16-14(4-2-10-19-16)17(21)22-11-3-5-15(20)12-6-8-13(18)9-7-12/h2,4,6-10H,3,5,11H2,1H3
InChIKeyBQQVJWKDWFFEHB-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.76
Rot. Bonds7

About [4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate

[4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2097407) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2097407
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO3S/c1-23-16-14(4-2-10-19-16)17(21)22-11-3-5-15(20)12-6-8-13(18)9-7-12/h2,4,6-10H,3,5,11H2,1H3
InChIKeyBQQVJWKDWFFEHB-UHFFFAOYSA-N
XLogP3.76
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2097407) is [4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is BQQVJWKDWFFEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-23-16-14(4-2-10-19-16)17(21)22-11-3-5-15(20)12-6-8-13(18)9-7-12/h2,4,6-10H,3,5,11H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate?
[4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2097407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).