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

C8H17OS+ — CID 18982298

IUPAC1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium
SMILESCC(C)(C)O[S+]1CCCC1
InChIInChI=1S/C8H17OS/c1-8(2,3)9-10-6-4-5-7-10/h4-7H2,1-3H3/q+1
InChIKeySNXLUQDFINMILJ-UHFFFAOYSA-N
MW161.29 g/mol
LogP2.13
Rot. Bonds1

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

1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium (PubChem CID 18982298) has the molecular formula C8H17OS+ and a molecular weight of 161.29 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium
PubChem CID18982298
Molecular FormulaC8H17OS+
Molecular Weight161.29 g/mol
Exact Mass161.10
IUPAC Name1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium
SMILESCC(C)(C)O[S+]1CCCC1
InChIInChI=1S/C8H17OS/c1-8(2,3)9-10-6-4-5-7-10/h4-7H2,1-3H3/q+1
InChIKeySNXLUQDFINMILJ-UHFFFAOYSA-N
XLogP2.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium (CID 18982298) is 1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium is CC(C)(C)O[S+]1CCCC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium?
The InChIKey is SNXLUQDFINMILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17OS/c1-8(2,3)9-10-6-4-5-7-10/h4-7H2,1-3H3/q+1.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium?
1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium has a molecular weight of 161.29 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]thiolan-1-ium is sourced from PubChem (CID 18982298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).