4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol

C15H22F3NO3S — CID 171557424

IUPAC4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol
SMILESCCCC(OCC)C(O)C(O)CSc1cccc(C(F)(F)F)n1
InChIInChI=1S/C15H22F3NO3S/c1-3-6-11(22-4-2)14(21)10(20)9-23-13-8-5-7-12(19-13)15(16,17)18/h5,7-8,10-11,14,20-21H,3-4,6,9H2,1-2H3
InChIKeyUPRBMHVYYYBXSP-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.12
Rot. Bonds9

About 4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol

4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol (PubChem CID 171557424) has the molecular formula C15H22F3NO3S and a molecular weight of 353.41 g/mol. Its IUPAC name is 4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol.

Molecular Properties

Compound Name4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol
PubChem CID171557424
Molecular FormulaC15H22F3NO3S
Molecular Weight353.41 g/mol
Exact Mass353.13
IUPAC Name4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol
SMILESCCCC(OCC)C(O)C(O)CSc1cccc(C(F)(F)F)n1
InChIInChI=1S/C15H22F3NO3S/c1-3-6-11(22-4-2)14(21)10(20)9-23-13-8-5-7-12(19-13)15(16,17)18/h5,7-8,10-11,14,20-21H,3-4,6,9H2,1-2H3
InChIKeyUPRBMHVYYYBXSP-UHFFFAOYSA-N
XLogP3.12
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[6-Methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methanol
CID 139756477
2,6-Dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756494
2-(Hydroxymethyl)oxane-3,4-diol;2-methyl-6-(trifluoromethyl)pyridine
CID 171556780
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 171557209
Ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol
CID 171557423
lithium 2-[(1S)-1-[(4S,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]sulfanyl-6-(trifluoromethyl)pyridine
CID 171558188
(2R,3R,4S,5S)-2-ethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 171558503
2-(Hydroxymethyl)oxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite
CID 171558660
CID 171558815
CID 171558815
2-(Hydroxymethyl)oxane-3,4-diol;2-methylsulfanyl-6-(trifluoromethyl)pyridine
CID 171558825
Ethane;2-propyloxane-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] thiohypofluorite
CID 178007705
2-Propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 178008453

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol?
The IUPAC name of 4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol (CID 171557424) is 4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol.
What is the SMILES notation for 4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol?
The canonical SMILES for 4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol is CCCC(OCC)C(O)C(O)CSc1cccc(C(F)(F)F)n1.
What is the InChIKey of 4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol?
The InChIKey is UPRBMHVYYYBXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO3S/c1-3-6-11(22-4-2)14(21)10(20)9-23-13-8-5-7-12(19-13)15(16,17)18/h5,7-8,10-11,14,20-21H,3-4,6,9H2,1-2H3.
What are the key properties of 4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol?
4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol has a molecular weight of 353.41 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol is sourced from PubChem (CID 171557424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).