tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate

C10H19O3S+ — CID 23547527

IUPACtert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate
SMILESCC(C)(C)OC(=O)C[S+]1CCOCC1
InChIInChI=1S/C10H19O3S/c1-10(2,3)13-9(11)8-14-6-4-12-5-7-14/h4-8H2,1-3H3/q+1
InChIKeySYKBZAOJWBNSHP-UHFFFAOYSA-N
MW219.33 g/mol
LogP0.98
Rot. Bonds2

About tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate

tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate (PubChem CID 23547527) has the molecular formula C10H19O3S+ and a molecular weight of 219.33 g/mol. Its IUPAC name is tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate
PubChem CID23547527
Molecular FormulaC10H19O3S+
Molecular Weight219.33 g/mol
Exact Mass219.10
IUPAC Nametert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate
SMILESCC(C)(C)OC(=O)C[S+]1CCOCC1
InChIInChI=1S/C10H19O3S/c1-10(2,3)13-9(11)8-14-6-4-12-5-7-14/h4-8H2,1-3H3/q+1
InChIKeySYKBZAOJWBNSHP-UHFFFAOYSA-N
XLogP0.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-(tert-butylsulfanyl)acetate
CID 4961815
O-ethyl S-(tert-butoxycarbonyl)methyl dithiocarbonate
CID 10857462
Tert-butyl 2-tert-butylsulfanylacetate
CID 11148405
Dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium
CID 11196174
Tert-butyl 2-(acetylthio)acetate
CID 86001307
Tert-butyl 1,3-dithiane-2-carboxylate
CID 86007917
1-(1,3-Dithian-2-yl)propan-2-yl acetate
CID 12778719
[(2S)-1-(1,3-dithian-2-yl)propan-2-yl] acetate
CID 12778720
(1-Methylthian-1-ium-4-yl) acetate
CID 3042007
Ethyl 2-{[2-(tert-butoxy)-2-oxoethyl]sulfanyl}-2-fluoroacetate
CID 116686548
ethyl (2S)-2-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 124573270
ethyl (2R)-2-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 124573271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
The IUPAC name of tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate (CID 23547527) is tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate is CC(C)(C)OC(=O)C[S+]1CCOCC1.
What is the InChIKey of tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
The InChIKey is SYKBZAOJWBNSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O3S/c1-10(2,3)13-9(11)8-14-6-4-12-5-7-14/h4-8H2,1-3H3/q+1.
What are the key properties of tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate has a molecular weight of 219.33 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,4-oxathian-4-ium-4-yl)acetate is sourced from PubChem (CID 23547527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).