1-phenylthiiran-1-ium

C8H9S+ — CID 22981884

IUPAC1-phenylthiiran-1-ium
SMILESc1ccc([S+]2CC2)cc1
InChIInChI=1S/C8H9S/c1-2-4-8(5-3-1)9-6-7-9/h1-5H,6-7H2/q+1
InChIKeyHOEOKINJGMOAOF-UHFFFAOYSA-N
MW137.23 g/mol
LogP1.68
Rot. Bonds1

About 1-phenylthiiran-1-ium

1-phenylthiiran-1-ium (PubChem CID 22981884) has the molecular formula C8H9S+ and a molecular weight of 137.23 g/mol. Its IUPAC name is 1-phenylthiiran-1-ium.

Molecular Properties

Compound Name1-phenylthiiran-1-ium
PubChem CID22981884
Molecular FormulaC8H9S+
Molecular Weight137.23 g/mol
Exact Mass137.04
IUPAC Name1-phenylthiiran-1-ium
SMILESc1ccc([S+]2CC2)cc1
InChIInChI=1S/C8H9S/c1-2-4-8(5-3-1)9-6-7-9/h1-5H,6-7H2/q+1
InChIKeyHOEOKINJGMOAOF-UHFFFAOYSA-N
XLogP1.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylthiiran-1-ium?
The IUPAC name of 1-phenylthiiran-1-ium (CID 22981884) is 1-phenylthiiran-1-ium.
What is the SMILES notation for 1-phenylthiiran-1-ium?
The canonical SMILES for 1-phenylthiiran-1-ium is c1ccc([S+]2CC2)cc1.
What is the InChIKey of 1-phenylthiiran-1-ium?
The InChIKey is HOEOKINJGMOAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9S/c1-2-4-8(5-3-1)9-6-7-9/h1-5H,6-7H2/q+1.
What are the key properties of 1-phenylthiiran-1-ium?
1-phenylthiiran-1-ium has a molecular weight of 137.23 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylthiiran-1-ium is sourced from PubChem (CID 22981884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).