2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid

C16H16FNO2S — CID 67521636

IUPAC2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid
SMILESCC(CSc1ncccc1C(=O)O)Cc1ccc(F)cc1
InChIInChI=1S/C16H16FNO2S/c1-11(9-12-4-6-13(17)7-5-12)10-21-15-14(16(19)20)3-2-8-18-15/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyIXGNMVVUPFOYQM-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.89
Rot. Bonds6

About 2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid

2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 67521636) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid
PubChem CID67521636
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid
SMILESCC(CSc1ncccc1C(=O)O)Cc1ccc(F)cc1
InChIInChI=1S/C16H16FNO2S/c1-11(9-12-4-6-13(17)7-5-12)10-21-15-14(16(19)20)3-2-8-18-15/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyIXGNMVVUPFOYQM-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid
CID 67521711
2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid
CID 165344033
2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 141230980
2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid
CID 94674413
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid
CID 114491383
methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate
CID 66105968
2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 66104811
2-(2,2,3,3-tetrafluoropropylsulfanyl)pyridine-3-carboxylic acid
CID 46398493
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449
2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid
CID 106988349
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43352306

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid (CID 67521636) is 2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid is CC(CSc1ncccc1C(=O)O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is IXGNMVVUPFOYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-11(9-12-4-6-13(17)7-5-12)10-21-15-14(16(19)20)3-2-8-18-15/h2-8,11H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid?
2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-2-methylpropyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 67521636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).