[5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite

C12H20FNO5S — CID 146374244

IUPAC[5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite
SMILESO=C(CCCC(COCC1CO1)OCC1CO1)NSF
InChIInChI=1S/C12H20FNO5S/c13-20-14-12(15)3-1-2-9(17-7-11-8-19-11)4-16-5-10-6-18-10/h9-11H,1-8H2,(H,14,15)
InChIKeyCPUUEBHWXALCQJ-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.00
Rot. Bonds12

About [5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite

[5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite (PubChem CID 146374244) has the molecular formula C12H20FNO5S and a molecular weight of 309.36 g/mol. Its IUPAC name is [5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite.

Molecular Properties

Compound Name[5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite
PubChem CID146374244
Molecular FormulaC12H20FNO5S
Molecular Weight309.36 g/mol
Exact Mass309.10
IUPAC Name[5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite
SMILESO=C(CCCC(COCC1CO1)OCC1CO1)NSF
InChIInChI=1S/C12H20FNO5S/c13-20-14-12(15)3-1-2-9(17-7-11-8-19-11)4-16-5-10-6-18-10/h9-11H,1-8H2,(H,14,15)
InChIKeyCPUUEBHWXALCQJ-UHFFFAOYSA-N
XLogP1.00
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[1-(oxiran-2-ylmethoxy)hexan-2-yloxymethyl]oxirane
CID 71413330
(2S)-2-[[1-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 76966856
(2S)-2-[[1-(oxiran-2-ylmethoxy)-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 155237775
2-[[5,5,5-trifluoro-1-(oxiran-2-ylmethoxy)pentan-2-yl]oxymethyl]oxirane
CID 139989516
(2R)-2-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-1-ol
CID 93477933
2,3-bis(oxiran-2-ylmethoxy)propan-1-ol;2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane
CID 158197483
2-[1,3-bis(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 160886670
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(oxiran-2-ylmethoxy)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 59991511
2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;prop-2-enoic acid
CID 87064307
1-(oxiran-2-ylmethoxy)butan-2-yl prop-2-enoate
CID 138707568
2-(icosan-9-yloxymethyl)oxirane
CID 19926010
2-[[1-(ethoxymethoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane
CID 134214462

Frequently Asked Questions

What is the IUPAC name of [5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite?
The IUPAC name of [5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite (CID 146374244) is [5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite.
What is the SMILES notation for [5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite?
The canonical SMILES for [5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite is O=C(CCCC(COCC1CO1)OCC1CO1)NSF.
What is the InChIKey of [5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite?
The InChIKey is CPUUEBHWXALCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO5S/c13-20-14-12(15)3-1-2-9(17-7-11-8-19-11)4-16-5-10-6-18-10/h9-11H,1-8H2,(H,14,15).
What are the key properties of [5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite?
[5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite has a molecular weight of 309.36 g/mol, XLogP of 1.00, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-bis(oxiran-2-ylmethoxy)hexanoylamino] thiohypofluorite is sourced from PubChem (CID 146374244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).