6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid

C11H12F3NO3S — CID 61491369

IUPAC6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCCCOCC(F)(F)F)nc1
InChIInChI=1S/C11H12F3NO3S/c12-11(13,14)7-18-4-1-5-19-9-3-2-8(6-15-9)10(16)17/h2-3,6H,1,4-5,7H2,(H,16,17)
InChIKeyCTSWVLBVVBGHJW-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.84
Rot. Bonds7

About 6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid

6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 61491369) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is 6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid
PubChem CID61491369
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCCCOCC(F)(F)F)nc1
InChIInChI=1S/C11H12F3NO3S/c12-11(13,14)7-18-4-1-5-19-9-3-2-8(6-15-9)10(16)17/h2-3,6H,1,4-5,7H2,(H,16,17)
InChIKeyCTSWVLBVVBGHJW-UHFFFAOYSA-N
XLogP2.84
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,6'-Dithiodinicotinic acid
CID 85040
2-(Propylthio)nicotinic acid
CID 2774526
2-[(4-Chlorophenyl)sulfanyl]pyridine-3-carboxylic acid
CID 725043
2-(Pentylthio)nicotinic acid
CID 2774528
2-{[(3-Bromophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
CID 4249714
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(2,5-Dioxo-pyrrolidin-3-ylsulfanyl)-nicotinic acid
CID 3155078
2-((Carboxymethyl)sulfanyl)pyridine-3-carboxylic acid
CID 736251
2-((3,4-Dimethylphenyl)sulfanyl)pyridine-3-carboxylic acid
CID 2454959
2-[(4-Bromophenyl)sulfanyl]pyridine-3-carboxylic acid
CID 2125330
2-(Phenylthio)-3-pyridinecarboxylic acid
CID 725029
2-(Allylthio)nicotinic acid
CID 1810568

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid (CID 61491369) is 6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(SCCCOCC(F)(F)F)nc1.
What is the InChIKey of 6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is CTSWVLBVVBGHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c12-11(13,14)7-18-4-1-5-19-9-3-2-8(6-15-9)10(16)17/h2-3,6H,1,4-5,7H2,(H,16,17).
What are the key properties of 6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid?
6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 295.28 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 61491369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).