2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine

C13H18F3NO2S — CID 54015749

IUPAC2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine
SMILESCc1nccc(SCCOCCOCC(F)(F)F)c1C
InChIInChI=1S/C13H18F3NO2S/c1-10-11(2)17-4-3-12(10)20-8-7-18-5-6-19-9-13(14,15)16/h3-4H,5-9H2,1-2H3
InChIKeyVLUQPRJZLSOBEQ-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.39
Rot. Bonds8

About 2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine

2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine (PubChem CID 54015749) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine.

Molecular Properties

Compound Name2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine
PubChem CID54015749
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine
SMILESCc1nccc(SCCOCCOCC(F)(F)F)c1C
InChIInChI=1S/C13H18F3NO2S/c1-10-11(2)17-4-3-12(10)20-8-7-18-5-6-19-9-13(14,15)16/h3-4H,5-9H2,1-2H3
InChIKeyVLUQPRJZLSOBEQ-UHFFFAOYSA-N
XLogP3.39
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-{2-[(4-Fluorophenyl)sulfanyl]ethyl}-2-methylpyridine
CID 2054541
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N-methyl-3-(phenylthio)-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}propan-1-amine
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2-({[3-(Trifluoromethyl)phenyl]sulfanyl}methyl)pyridine
CID 12953289
2-(Chloromethyl)-3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine
CID 18404140
[3-Methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-2-yl]methanol
CID 18404146
2-Propan-2-yl-3-(2,2,2-trifluoroethylsulfanyl)pyridine
CID 18741284
2-[[2-(Trifluoromethyl)phenyl]sulfanylmethyl]pyridine
CID 20533965
5-[1-(Methylthio)ethyl]-2-trifluoromethylpyridine
CID 24881119
2-[[4-(Trifluoromethyl)phenyl]sulfanylmethyl]pyridine
CID 57025375
Pyridine, 5-[(methylthio)methyl]-2-(trifluoromethyl)-
CID 57431079
O-ethyl [6-(difluoromethyl)pyridin-3-yl]sulfanylmethanethioate
CID 57736531

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine?
The IUPAC name of 2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine (CID 54015749) is 2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine.
What is the SMILES notation for 2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine?
The canonical SMILES for 2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine is Cc1nccc(SCCOCCOCC(F)(F)F)c1C.
What is the InChIKey of 2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine?
The InChIKey is VLUQPRJZLSOBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-10-11(2)17-4-3-12(10)20-8-7-18-5-6-19-9-13(14,15)16/h3-4H,5-9H2,1-2H3.
What are the key properties of 2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine?
2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine has a molecular weight of 309.35 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridine is sourced from PubChem (CID 54015749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).