tert-butyl(oxo)sulfanium

C4H9OS+ — CID 163505537

IUPACtert-butyl(oxo)sulfanium
SMILESCC(C)(C)[S+]=O
InChIInChI=1S/C4H9OS/c1-4(2,3)6-5/h1-3H3/q+1
InChIKeyFAJPVSMOCONGSA-UHFFFAOYSA-N
MW105.18 g/mol
LogP1.21
Rot. Bonds

About tert-butyl(oxo)sulfanium

tert-butyl(oxo)sulfanium (PubChem CID 163505537) has the molecular formula C4H9OS+ and a molecular weight of 105.18 g/mol. Its IUPAC name is tert-butyl(oxo)sulfanium.

Molecular Properties

Compound Nametert-butyl(oxo)sulfanium
PubChem CID163505537
Molecular FormulaC4H9OS+
Molecular Weight105.18 g/mol
Exact Mass105.04
IUPAC Nametert-butyl(oxo)sulfanium
SMILESCC(C)(C)[S+]=O
InChIInChI=1S/C4H9OS/c1-4(2,3)6-5/h1-3H3/q+1
InChIKeyFAJPVSMOCONGSA-UHFFFAOYSA-N
XLogP1.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.18
LogP ≤ 51.21
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 tert-butyl(oxo)sulfanium?
The IUPAC name of tert-butyl(oxo)sulfanium (CID 163505537) is tert-butyl(oxo)sulfanium.
What is the SMILES notation for tert-butyl(oxo)sulfanium?
The canonical SMILES for tert-butyl(oxo)sulfanium is CC(C)(C)[S+]=O.
What is the InChIKey of tert-butyl(oxo)sulfanium?
The InChIKey is FAJPVSMOCONGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9OS/c1-4(2,3)6-5/h1-3H3/q+1.
What are the key properties of tert-butyl(oxo)sulfanium?
tert-butyl(oxo)sulfanium has a molecular weight of 105.18 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl(oxo)sulfanium is sourced from PubChem (CID 163505537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).