ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite

C14H22F4N2O3S — CID 171557611

IUPACethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite
SMILESCC.CCC1CC(O)C(O)CO1.FSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C7H14O3.C5H2F4N2S.C2H6/c1-2-5-3-6(8)7(9)4-10-5;6-5(7,8)3-1-2-10-4(11-3)12-9;1-2/h5-9H,2-4H2,1H3;1-2H;1-2H3
InChIKeyKCMUALJAEDDFOE-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.41
Rot. Bonds2

About ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite

ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite (PubChem CID 171557611) has the molecular formula C14H22F4N2O3S and a molecular weight of 374.40 g/mol. Its IUPAC name is ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite.

Molecular Properties

Compound Nameethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite
PubChem CID171557611
Molecular FormulaC14H22F4N2O3S
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Nameethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite
SMILESCC.CCC1CC(O)C(O)CO1.FSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C7H14O3.C5H2F4N2S.C2H6/c1-2-5-3-6(8)7(9)4-10-5;6-5(7,8)3-1-2-10-4(11-3)12-9;1-2/h5-9H,2-4H2,1H3;1-2H;1-2H3
InChIKeyKCMUALJAEDDFOE-UHFFFAOYSA-N
XLogP3.41
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite?
The IUPAC name of ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite (CID 171557611) is ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite.
What is the SMILES notation for ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite?
The canonical SMILES for ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite is CC.CCC1CC(O)C(O)CO1.FSc1nccc(C(F)(F)F)n1.
What is the InChIKey of ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite?
The InChIKey is KCMUALJAEDDFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3.C5H2F4N2S.C2H6/c1-2-5-3-6(8)7(9)4-10-5;6-5(7,8)3-1-2-10-4(11-3)12-9;1-2/h5-9H,2-4H2,1H3;1-2H;1-2H3.
What are the key properties of ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite?
ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite has a molecular weight of 374.40 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethyloxane-3,4-diol;[4-(trifluoromethyl)pyrimidin-2-yl] thiohypofluorite is sourced from PubChem (CID 171557611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).