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

C12H15ClF3NO3S — CID 139756478

IUPAC[3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
SMILESOCc1nccc(SCCOCCOCC(F)(F)F)c1Cl
InChIInChI=1S/C12H15ClF3NO3S/c13-11-9(7-18)17-2-1-10(11)21-6-5-19-3-4-20-8-12(14,15)16/h1-2,18H,3-8H2
InChIKeyQLPSDJRKRDQHEE-UHFFFAOYSA-N
MW345.77 g/mol
LogP2.91
Rot. Bonds9

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

[3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol (PubChem CID 139756478) has the molecular formula C12H15ClF3NO3S and a molecular weight of 345.77 g/mol. Its IUPAC name is [3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
PubChem CID139756478
Molecular FormulaC12H15ClF3NO3S
Molecular Weight345.77 g/mol
Exact Mass345.04
IUPAC Name[3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
SMILESOCc1nccc(SCCOCCOCC(F)(F)F)c1Cl
InChIInChI=1S/C12H15ClF3NO3S/c13-11-9(7-18)17-2-1-10(11)21-6-5-19-3-4-20-8-12(14,15)16/h1-2,18H,3-8H2
InChIKeyQLPSDJRKRDQHEE-UHFFFAOYSA-N
XLogP2.91
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 52.91
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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Related Compounds

[3-Methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-2-yl]methanol
CID 18404146
[3-Methyl-4-[4-(2,2,2-trifluoroethoxy)butylsulfanyl]pyridin-2-yl]methanol
CID 85754267
[4-[2-[2-(2,2,2-Trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756427
[3-Fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756434
[3-Ethyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756438
[4-[2-[2-(2,2-Difluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol
CID 139756450
[3-Methyl-4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756452
[4-[2-[2-(2-Fluoroethoxy)ethoxy]ethylsulfanyl]-3-methyl-2-pyridinyl]methanol
CID 139756465
[5-Methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756497
3-Chloro-2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756509
[3-Methyl-4-[2-[2-(trifluoromethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756513
[3-Methyl-4-[2-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756525

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
The IUPAC name of [3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol (CID 139756478) is [3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol.
What is the SMILES notation for [3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
The canonical SMILES for [3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol is OCc1nccc(SCCOCCOCC(F)(F)F)c1Cl.
What is the InChIKey of [3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
The InChIKey is QLPSDJRKRDQHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO3S/c13-11-9(7-18)17-2-1-10(11)21-6-5-19-3-4-20-8-12(14,15)16/h1-2,18H,3-8H2.
What are the key properties of [3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
[3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol has a molecular weight of 345.77 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol is sourced from PubChem (CID 139756478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).