2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate

C13H23O3S2+ — CID 58780044

IUPAC2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C13H23O3S2/c1-13(2,3)12(15)16-6-7-17-11(14)10-18-8-4-5-9-18/h4-10H2,1-3H3/q+1
InChIKeyDGTWSLSMUVKOEI-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.25
Rot. Bonds5

About 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate

2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate (PubChem CID 58780044) has the molecular formula C13H23O3S2+ and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate
PubChem CID58780044
Molecular FormulaC13H23O3S2+
Molecular Weight291.46 g/mol
Exact Mass291.11
IUPAC Name2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C13H23O3S2/c1-13(2,3)12(15)16-6-7-17-11(14)10-18-8-4-5-9-18/h4-10H2,1-3H3/q+1
InChIKeyDGTWSLSMUVKOEI-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.25
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate (CID 58780044) is 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCSC(=O)C[S+]1CCCC1.
What is the InChIKey of 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate?
The InChIKey is DGTWSLSMUVKOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O3S2/c1-13(2,3)12(15)16-6-7-17-11(14)10-18-8-4-5-9-18/h4-10H2,1-3H3/q+1.
What are the key properties of 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate?
2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate has a molecular weight of 291.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thiolan-1-ium-1-yl)acetyl]sulfanylethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58780044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).