trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide

C7H13BF3O2S- — CID 116687725

IUPACtrifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide
SMILESCC(C)(C)OC(=O)CSC[B-](F)(F)F
InChIInChI=1S/C7H13BF3O2S/c1-7(2,3)13-6(12)4-14-5-8(9,10)11/h4-5H2,1-3H3/q-1
InChIKeyZUVMCVDIDFFJRZ-UHFFFAOYSA-N
MW229.05 g/mol
LogP2.45
Rot. Bonds4

About trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide

trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide (PubChem CID 116687725) has the molecular formula C7H13BF3O2S- and a molecular weight of 229.05 g/mol. Its IUPAC name is trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide
PubChem CID116687725
Molecular FormulaC7H13BF3O2S-
Molecular Weight229.05 g/mol
Exact Mass229.07
IUPAC Nametrifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide
SMILESCC(C)(C)OC(=O)CSC[B-](F)(F)F
InChIInChI=1S/C7H13BF3O2S/c1-7(2,3)13-6(12)4-14-5-8(9,10)11/h4-5H2,1-3H3/q-1
InChIKeyZUVMCVDIDFFJRZ-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.05
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
CID 123830469
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
potassium trifluoro-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]boranuide
CID 166437332
tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate
CID 116687313
2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid
CID 54500070
tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate
CID 54147463
tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate
CID 107511557
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate
CID 116687444
tert-butyl 2-butanoylsulfanylacetate
CID 545929
tert-butyl 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylacetate
CID 116687390

Frequently Asked Questions

What is the IUPAC name of trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide?
The IUPAC name of trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide (CID 116687725) is trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide.
What is the SMILES notation for trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide?
The canonical SMILES for trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide is CC(C)(C)OC(=O)CSC[B-](F)(F)F.
What is the InChIKey of trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide?
The InChIKey is ZUVMCVDIDFFJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BF3O2S/c1-7(2,3)13-6(12)4-14-5-8(9,10)11/h4-5H2,1-3H3/q-1.
What are the key properties of trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide?
trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide has a molecular weight of 229.05 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide is sourced from PubChem (CID 116687725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).