S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate

C12H23O2S2+ — CID 58779942

IUPACS-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCC(C)(C)OCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C12H23O2S2/c1-12(2,3)14-6-7-15-11(13)10-16-8-4-5-9-16/h4-10H2,1-3H3/q+1
InChIKeyJSWVLXYCDXFJTL-UHFFFAOYSA-N
MW263.45 g/mol
LogP2.47
Rot. Bonds5

About S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate

S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate (PubChem CID 58779942) has the molecular formula C12H23O2S2+ and a molecular weight of 263.45 g/mol. Its IUPAC name is S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate.

Molecular Properties

Compound NameS-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
PubChem CID58779942
Molecular FormulaC12H23O2S2+
Molecular Weight263.45 g/mol
Exact Mass263.11
IUPAC NameS-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESCC(C)(C)OCCSC(=O)C[S+]1CCCC1
InChIInChI=1S/C12H23O2S2/c1-12(2,3)14-6-7-15-11(13)10-16-8-4-5-9-16/h4-10H2,1-3H3/q+1
InChIKeyJSWVLXYCDXFJTL-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate
CID 42635458
S-(2-propan-2-yloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58779952
S-[2-(2-ethoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780018
S-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780047
S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780054
S-(2-ethoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780075
S-[2-(2-propoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780085
S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780125
S-(2-methoxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780137
S-[2-[(2-methylpropan-2-yl)oxy]ethyl] ethanethioate
CID 88981279
2-[3-Methyl-3-[2-methyl-2-(2-oxoethylsulfanyl)propoxy]butyl]sulfanylacetaldehyde
CID 90773303
3-[(2-Methylpropan-2-yl)oxy]thiolane
CID 117839258

Frequently Asked Questions

What is the IUPAC name of S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The IUPAC name of S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate (CID 58779942) is S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate.
What is the SMILES notation for S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The canonical SMILES for S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate is CC(C)(C)OCCSC(=O)C[S+]1CCCC1.
What is the InChIKey of S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
The InChIKey is JSWVLXYCDXFJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O2S2/c1-12(2,3)14-6-7-15-11(13)10-16-8-4-5-9-16/h4-10H2,1-3H3/q+1.
What are the key properties of S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate?
S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate has a molecular weight of 263.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2-methylpropan-2-yl)oxy]ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate is sourced from PubChem (CID 58779942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).