2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate

C14H27O4S+ — CID 58780102

IUPAC2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate
SMILESCC(C)(C)OCCOCCOC(=O)C[S+]1CCCC1
InChIInChI=1S/C14H27O4S/c1-14(2,3)18-9-7-16-6-8-17-13(15)12-19-10-4-5-11-19/h4-12H2,1-3H3/q+1
InChIKeyCHNBWLDNLOEPDD-UHFFFAOYSA-N
MW291.43 g/mol
LogP1.77
Rot. Bonds8

About 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate

2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate (PubChem CID 58780102) has the molecular formula C14H27O4S+ and a molecular weight of 291.43 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate
PubChem CID58780102
Molecular FormulaC14H27O4S+
Molecular Weight291.43 g/mol
Exact Mass291.16
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate
SMILESCC(C)(C)OCCOCCOC(=O)C[S+]1CCCC1
InChIInChI=1S/C14H27O4S/c1-14(2,3)18-9-7-16-6-8-17-13(15)12-19-10-4-5-11-19/h4-12H2,1-3H3/q+1
InChIKeyCHNBWLDNLOEPDD-UHFFFAOYSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate (CID 58780102) is 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate is CC(C)(C)OCCOCCOC(=O)C[S+]1CCCC1.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate?
The InChIKey is CHNBWLDNLOEPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O4S/c1-14(2,3)18-9-7-16-6-8-17-13(15)12-19-10-4-5-11-19/h4-12H2,1-3H3/q+1.
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate?
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate has a molecular weight of 291.43 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate is sourced from PubChem (CID 58780102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).