[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol

C13H18F3NO3S — CID 18404146

IUPAC[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
SMILESCc1c(SCCOCCOCC(F)(F)F)ccnc1CO
InChIInChI=1S/C13H18F3NO3S/c1-10-11(8-18)17-3-2-12(10)21-7-6-19-4-5-20-9-13(14,15)16/h2-3,18H,4-9H2,1H3
InChIKeyHZTMZZRGMJDCSC-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.57
Rot. Bonds9

About [3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol

[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol (PubChem CID 18404146) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is [3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
PubChem CID18404146
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
SMILESCc1c(SCCOCCOCC(F)(F)F)ccnc1CO
InChIInChI=1S/C13H18F3NO3S/c1-10-11(8-18)17-3-2-12(10)21-7-6-19-4-5-20-9-13(14,15)16/h2-3,18H,4-9H2,1H3
InChIKeyHZTMZZRGMJDCSC-UHFFFAOYSA-N
XLogP2.57
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
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 [3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
The IUPAC name of [3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol (CID 18404146) is [3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol.
What is the SMILES notation for [3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
The canonical SMILES for [3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol is Cc1c(SCCOCCOCC(F)(F)F)ccnc1CO.
What is the InChIKey of [3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
The InChIKey is HZTMZZRGMJDCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-10-11(8-18)17-3-2-12(10)21-7-6-19-4-5-20-9-13(14,15)16/h2-3,18H,4-9H2,1H3.
What are the key properties of [3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol has a molecular weight of 325.35 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol is sourced from PubChem (CID 18404146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).