tert-butyl 2-(thiolan-1-ium-1-yl)acetate

C10H19O2S+ — CID 59015622

IUPACtert-butyl 2-(thiolan-1-ium-1-yl)acetate
SMILESCC(C)(C)OC(=O)C[S+]1CCCC1
InChIInChI=1S/C10H19O2S/c1-10(2,3)12-9(11)8-13-6-4-5-7-13/h4-8H2,1-3H3/q+1
InChIKeyXBMGUEQGYOPXIR-UHFFFAOYSA-N
MW203.33 g/mol
LogP1.74
Rot. Bonds2

About tert-butyl 2-(thiolan-1-ium-1-yl)acetate

tert-butyl 2-(thiolan-1-ium-1-yl)acetate (PubChem CID 59015622) has the molecular formula C10H19O2S+ and a molecular weight of 203.33 g/mol. Its IUPAC name is tert-butyl 2-(thiolan-1-ium-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(thiolan-1-ium-1-yl)acetate
PubChem CID59015622
Molecular FormulaC10H19O2S+
Molecular Weight203.33 g/mol
Exact Mass203.11
IUPAC Nametert-butyl 2-(thiolan-1-ium-1-yl)acetate
SMILESCC(C)(C)OC(=O)C[S+]1CCCC1
InChIInChI=1S/C10H19O2S/c1-10(2,3)12-9(11)8-13-6-4-5-7-13/h4-8H2,1-3H3/q+1
InChIKeyXBMGUEQGYOPXIR-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 51.74
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

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CID 642762
Tert-butyl 2-tert-butylsulfanylacetate
CID 11148405
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Tert-butyl 3-methylsulfanylpropanoate
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Tert-butyl 2-(acetylthio)acetate
CID 86001307
Tert-butyl 1,3-dithiane-2-carboxylate
CID 86007917
(2-t-Butoxy-2-oxoethyl)(dimethyl)sulfanium bromide
CID 129755676
Tert-butyl 2-(4-fluoropentylsulfanyl)propanoate
CID 87341516
Tert-butyl 2-(4-fluorobutylsulfanyl)propanoate
CID 87341709
Tert-butyl 2-(3-fluoropropylsulfanyl)propanoate
CID 87342246
Tert-butyl 2-(5-fluoropentylsulfanyl)propanoate
CID 87342324
Tert-butyl 2-(4-fluorobutylsulfanyl)acetate
CID 123141997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(thiolan-1-ium-1-yl)acetate?
The IUPAC name of tert-butyl 2-(thiolan-1-ium-1-yl)acetate (CID 59015622) is tert-butyl 2-(thiolan-1-ium-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(thiolan-1-ium-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(thiolan-1-ium-1-yl)acetate is CC(C)(C)OC(=O)C[S+]1CCCC1.
What is the InChIKey of tert-butyl 2-(thiolan-1-ium-1-yl)acetate?
The InChIKey is XBMGUEQGYOPXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O2S/c1-10(2,3)12-9(11)8-13-6-4-5-7-13/h4-8H2,1-3H3/q+1.
What are the key properties of tert-butyl 2-(thiolan-1-ium-1-yl)acetate?
tert-butyl 2-(thiolan-1-ium-1-yl)acetate has a molecular weight of 203.33 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(thiolan-1-ium-1-yl)acetate is sourced from PubChem (CID 59015622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).