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

C17H28F3NO3S — CID 171557423

IUPACethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol
SMILESCC.CCCC(OCC)C(O)C(O)CSc1cccc(C(F)(F)F)n1
InChIInChI=1S/C15H22F3NO3S.C2H6/c1-3-6-11(22-4-2)14(21)10(20)9-23-13-8-5-7-12(19-13)15(16,17)18;1-2/h5,7-8,10-11,14,20-21H,3-4,6,9H2,1-2H3;1-2H3
InChIKeyXVANDLAYSXHUEE-UHFFFAOYSA-N
MW383.48 g/mol
LogP4.15
Rot. Bonds9

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

ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol (PubChem CID 171557423) has the molecular formula C17H28F3NO3S and a molecular weight of 383.48 g/mol. Its IUPAC name is ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol.

Molecular Properties

Compound Nameethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol
PubChem CID171557423
Molecular FormulaC17H28F3NO3S
Molecular Weight383.48 g/mol
Exact Mass383.17
IUPAC Nameethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol
SMILESCC.CCCC(OCC)C(O)C(O)CSc1cccc(C(F)(F)F)n1
InChIInChI=1S/C15H22F3NO3S.C2H6/c1-3-6-11(22-4-2)14(21)10(20)9-23-13-8-5-7-12(19-13)15(16,17)18;1-2/h5,7-8,10-11,14,20-21H,3-4,6,9H2,1-2H3;1-2H3
InChIKeyXVANDLAYSXHUEE-UHFFFAOYSA-N
XLogP4.15
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.15
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-(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
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
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
Ethane;2-methyl-6-(trifluoromethyl)pyridine;2-propyloxane-3,4-diol
CID 178007843
2-Propyl-5-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]oxane-3,4-diol
CID 178008453
2-Methyl-6-(trifluoromethyl)pyridine;2-(propan-2-yloxymethyl)oxane-3,4-diol
CID 178008583
2-[[6-(Trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol
CID 61779540

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol?
The IUPAC name of ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol (CID 171557423) is ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol.
What is the SMILES notation for ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol?
The canonical SMILES for ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol is CC.CCCC(OCC)C(O)C(O)CSc1cccc(C(F)(F)F)n1.
What is the InChIKey of ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol?
The InChIKey is XVANDLAYSXHUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO3S.C2H6/c1-3-6-11(22-4-2)14(21)10(20)9-23-13-8-5-7-12(19-13)15(16,17)18;1-2/h5,7-8,10-11,14,20-21H,3-4,6,9H2,1-2H3;1-2H3.
What are the key properties of ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol?
ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol has a molecular weight of 383.48 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethoxy-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]heptane-2,3-diol is sourced from PubChem (CID 171557423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).