2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid

C16H16FNO2S — CID 67521711

IUPAC2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid
SMILESCC(CCc1ccc(F)cc1)Sc1ncccc1C(=O)O
InChIInChI=1S/C16H16FNO2S/c1-11(4-5-12-6-8-13(17)9-7-12)21-15-14(16(19)20)3-2-10-18-15/h2-3,6-11H,4-5H2,1H3,(H,19,20)
InChIKeyBNEWGMAKXKDJRP-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.03
Rot. Bonds6

About 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid

2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 67521711) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid
PubChem CID67521711
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid
SMILESCC(CCc1ccc(F)cc1)Sc1ncccc1C(=O)O
InChIInChI=1S/C16H16FNO2S/c1-11(4-5-12-6-8-13(17)9-7-12)21-15-14(16(19)20)3-2-10-18-15/h2-3,6-11H,4-5H2,1H3,(H,19,20)
InChIKeyBNEWGMAKXKDJRP-UHFFFAOYSA-N
XLogP4.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 66104811
2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid
CID 67521636
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765367
2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid
CID 94674413
2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 4877259
2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid
CID 43088963
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
2-[4-(4-carboxyphenyl)butan-2-ylsulfanyl]-4-methylbenzoic acid
CID 142472859
2-(2,2,3,3-tetrafluoropropylsulfanyl)pyridine-3-carboxylic acid
CID 46398493
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid
CID 54419547
2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid
CID 114491383

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid (CID 67521711) is 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid is CC(CCc1ccc(F)cc1)Sc1ncccc1C(=O)O.
What is the InChIKey of 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is BNEWGMAKXKDJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-11(4-5-12-6-8-13(17)9-7-12)21-15-14(16(19)20)3-2-10-18-15/h2-3,6-11H,4-5H2,1H3,(H,19,20).
What are the key properties of 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid?
2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67521711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).