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

C12H16F3NO3S — CID 139756427

IUPAC[4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
SMILESOCc1cc(SCCOCCOCC(F)(F)F)ccn1
InChIInChI=1S/C12H16F3NO3S/c13-12(14,15)9-19-4-3-18-5-6-20-11-1-2-16-10(7-11)8-17/h1-2,7,17H,3-6,8-9H2
InChIKeyQJZJPTVFWCFYCY-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.26
Rot. Bonds9

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

[4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol (PubChem CID 139756427) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is [4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
PubChem CID139756427
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name[4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
SMILESOCc1cc(SCCOCCOCC(F)(F)F)ccn1
InChIInChI=1S/C12H16F3NO3S/c13-12(14,15)9-19-4-3-18-5-6-20-11-1-2-16-10(7-11)8-17/h1-2,7,17H,3-6,8-9H2
InChIKeyQJZJPTVFWCFYCY-UHFFFAOYSA-N
XLogP2.26
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.26
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

2-[5-(Trifluoromethylsulfanyl)pentoxymethyl]pyridine
CID 166443309
[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
1-(3-Benzylsulfanyl-2-pyridinyl)-2-fluoropropan-1-ol
CID 118321425
[3-Ethylsulfanyl-5-(trifluoromethyl)pyridin-2-yl]methanol
CID 118324907
2-Ethylsulfonyl-1-(5-fluoro-2-pyridinyl)ethanol
CID 132198249
[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
[3-Methoxy-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756470

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
The IUPAC name of [4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol (CID 139756427) is [4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol.
What is the SMILES notation for [4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
The canonical SMILES for [4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol is OCc1cc(SCCOCCOCC(F)(F)F)ccn1.
What is the InChIKey of [4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
The InChIKey is QJZJPTVFWCFYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c13-12(14,15)9-19-4-3-18-5-6-20-11-1-2-16-10(7-11)8-17/h1-2,7,17H,3-6,8-9H2.
What are the key properties of [4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol?
[4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol has a molecular weight of 311.33 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol is sourced from PubChem (CID 139756427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).