dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide

C8H17BrO2S — CID 11196173

IUPACdimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide
SMILESC[S+](C)CC(=O)OC(C)(C)C.[Br-]
InChIInChI=1S/C8H17O2S.BrH/c1-8(2,3)10-7(9)6-11(4)5;/h6H2,1-5H3;1H/q+1;/p-1
InChIKeyISLPPOLXRNTHIE-UHFFFAOYSA-M
MW257.19 g/mol
LogP-1.79
Rot. Bonds2

About dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide

dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide (PubChem CID 11196173) has the molecular formula C8H17BrO2S and a molecular weight of 257.19 g/mol. Its IUPAC name is dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide.

Molecular Properties

Compound Namedimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide
PubChem CID11196173
Molecular FormulaC8H17BrO2S
Molecular Weight257.19 g/mol
Exact Mass256.01
IUPAC Namedimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide
SMILESC[S+](C)CC(=O)OC(C)(C)C.[Br-]
InChIInChI=1S/C8H17O2S.BrH/c1-8(2,3)10-7(9)6-11(4)5;/h6H2,1-5H3;1H/q+1;/p-1
InChIKeyISLPPOLXRNTHIE-UHFFFAOYSA-M
XLogP-1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl S-(tert-butoxycarbonyl)methyl dithiocarbonate
CID 10857462
t-Butyl 2-(dimethyl-lambda 4-sulfanylidene)acetate
CID 10997584
Tert-butyl 2-tert-butylsulfanylacetate
CID 11148405
Dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium
CID 11196174
Tert-butyl 3-methylsulfanylpropanoate
CID 21760301
Tert-butyl 2-(thiolan-1-ium-1-yl)acetate
CID 59015622
Tert-butyl 2-(acetylthio)acetate
CID 86001307
(2-t-Butoxy-2-oxoethyl)(dimethyl)sulfanium bromide
CID 129755676
[2-Acetylsulfanyl-1-(acetylsulfanylmethyl)-1-methyl-ethyl] acetate
CID 474224
Tert-butyl 2-(4-fluorobutylsulfanyl)acetate
CID 123141997
Tert-butyl 2-(3-fluoropropylsulfanyl)acetate
CID 123868373
[1-(3-Fluoropropylsulfanyl)-2-methylpropan-2-yl] acetate
CID 174648379

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide?
The IUPAC name of dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide (CID 11196173) is dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide.
What is the SMILES notation for dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide?
The canonical SMILES for dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide is C[S+](C)CC(=O)OC(C)(C)C.[Br-].
What is the InChIKey of dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide?
The InChIKey is ISLPPOLXRNTHIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17O2S.BrH/c1-8(2,3)10-7(9)6-11(4)5;/h6H2,1-5H3;1H/q+1;/p-1.
What are the key properties of dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide?
dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide has a molecular weight of 257.19 g/mol, XLogP of -1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium bromide is sourced from PubChem (CID 11196173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).