(2-fluoro-2,2-dinitroethoxy)-methoxymethanethione

C4H5FN2O6S — CID 15148562

IUPAC(2-fluoro-2,2-dinitroethoxy)-methoxymethanethione
SMILESCOC(=S)OCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H5FN2O6S/c1-12-3(14)13-2-4(5,6(8)9)7(10)11/h2H2,1H3
InChIKeyNBBJCCZEKNQVFQ-UHFFFAOYSA-N
MW228.16 g/mol
LogP0.11
Rot. Bonds4

About (2-fluoro-2,2-dinitroethoxy)-methoxymethanethione

(2-fluoro-2,2-dinitroethoxy)-methoxymethanethione (PubChem CID 15148562) has the molecular formula C4H5FN2O6S and a molecular weight of 228.16 g/mol. Its IUPAC name is (2-fluoro-2,2-dinitroethoxy)-methoxymethanethione.

Molecular Properties

Compound Name(2-fluoro-2,2-dinitroethoxy)-methoxymethanethione
PubChem CID15148562
Molecular FormulaC4H5FN2O6S
Molecular Weight228.16 g/mol
Exact Mass227.99
IUPAC Name(2-fluoro-2,2-dinitroethoxy)-methoxymethanethione
SMILESCOC(=S)OCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H5FN2O6S/c1-12-3(14)13-2-4(5,6(8)9)7(10)11/h2H2,1H3
InChIKeyNBBJCCZEKNQVFQ-UHFFFAOYSA-N
XLogP0.11
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-2,2-dinitroethoxy)propan-2-one
CID 119096859
1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
CID 119097098
2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane
CID 14047294
2-(chloromethoxy)-1-fluoro-1,1-dinitroethane
CID 12507561
(2,2-difluoro-2-nitroethyl) acetate
CID 87849810
dimethyl 2-fluoro-2-nitropropanedioate
CID 134986144
(Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene
CID 119097105
(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate
CID 23263184
1-fluoro-1-nitroethanol
CID 19069852
(2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate
CID 154212931
2-methyl-2-nitropropanebis(dithioic acid)
CID 118518456
[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate
CID 154245654

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-2,2-dinitroethoxy)-methoxymethanethione?
The IUPAC name of (2-fluoro-2,2-dinitroethoxy)-methoxymethanethione (CID 15148562) is (2-fluoro-2,2-dinitroethoxy)-methoxymethanethione.
What is the SMILES notation for (2-fluoro-2,2-dinitroethoxy)-methoxymethanethione?
The canonical SMILES for (2-fluoro-2,2-dinitroethoxy)-methoxymethanethione is COC(=S)OCC(F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2-fluoro-2,2-dinitroethoxy)-methoxymethanethione?
The InChIKey is NBBJCCZEKNQVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FN2O6S/c1-12-3(14)13-2-4(5,6(8)9)7(10)11/h2H2,1H3.
What are the key properties of (2-fluoro-2,2-dinitroethoxy)-methoxymethanethione?
(2-fluoro-2,2-dinitroethoxy)-methoxymethanethione has a molecular weight of 228.16 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2,2-dinitroethoxy)-methoxymethanethione is sourced from PubChem (CID 15148562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).