4-hydroxybutan-2-yl(oxo)sulfanium

C4H9O2S+ — CID 174311241

IUPAC4-hydroxybutan-2-yl(oxo)sulfanium
SMILESCC(CCO)[S+]=O
InChIInChI=1S/C4H9O2S/c1-4(7-6)2-3-5/h4-5H,2-3H2,1H3/q+1
InChIKeyVHAIXCKONWIKLD-UHFFFAOYSA-N
MW121.18 g/mol
LogP0.19
Rot. Bonds3

About 4-hydroxybutan-2-yl(oxo)sulfanium

4-hydroxybutan-2-yl(oxo)sulfanium (PubChem CID 174311241) has the molecular formula C4H9O2S+ and a molecular weight of 121.18 g/mol. Its IUPAC name is 4-hydroxybutan-2-yl(oxo)sulfanium.

Molecular Properties

Compound Name4-hydroxybutan-2-yl(oxo)sulfanium
PubChem CID174311241
Molecular FormulaC4H9O2S+
Molecular Weight121.18 g/mol
Exact Mass121.03
IUPAC Name4-hydroxybutan-2-yl(oxo)sulfanium
SMILESCC(CCO)[S+]=O
InChIInChI=1S/C4H9O2S/c1-4(7-6)2-3-5/h4-5H,2-3H2,1H3/q+1
InChIKeyVHAIXCKONWIKLD-UHFFFAOYSA-N
XLogP0.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-hydroxybutan-2-yl(oxo)sulfanium?
The IUPAC name of 4-hydroxybutan-2-yl(oxo)sulfanium (CID 174311241) is 4-hydroxybutan-2-yl(oxo)sulfanium.
What is the SMILES notation for 4-hydroxybutan-2-yl(oxo)sulfanium?
The canonical SMILES for 4-hydroxybutan-2-yl(oxo)sulfanium is CC(CCO)[S+]=O.
What is the InChIKey of 4-hydroxybutan-2-yl(oxo)sulfanium?
The InChIKey is VHAIXCKONWIKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O2S/c1-4(7-6)2-3-5/h4-5H,2-3H2,1H3/q+1.
What are the key properties of 4-hydroxybutan-2-yl(oxo)sulfanium?
4-hydroxybutan-2-yl(oxo)sulfanium has a molecular weight of 121.18 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutan-2-yl(oxo)sulfanium is sourced from PubChem (CID 174311241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).