[chloro(phenylsulfanyl)methylidene]-phenyloxidanium

C13H10ClOS+ — CID 172754833

IUPAC[chloro(phenylsulfanyl)methylidene]-phenyloxidanium
SMILESCl/C(=[O+]\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C13H10ClOS/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H/q+1
InChIKeyKWKVZVZCQDHVNA-UHFFFAOYSA-N
MW249.74 g/mol
LogP5.09
Rot. Bonds2

About [chloro(phenylsulfanyl)methylidene]-phenyloxidanium

[chloro(phenylsulfanyl)methylidene]-phenyloxidanium (PubChem CID 172754833) has the molecular formula C13H10ClOS+ and a molecular weight of 249.74 g/mol. Its IUPAC name is [chloro(phenylsulfanyl)methylidene]-phenyloxidanium.

Molecular Properties

Compound Name[chloro(phenylsulfanyl)methylidene]-phenyloxidanium
PubChem CID172754833
Molecular FormulaC13H10ClOS+
Molecular Weight249.74 g/mol
Exact Mass249.01
IUPAC Name[chloro(phenylsulfanyl)methylidene]-phenyloxidanium
SMILESCl/C(=[O+]\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C13H10ClOS/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H/q+1
InChIKeyKWKVZVZCQDHVNA-UHFFFAOYSA-N
XLogP5.09
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.74
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [chloro(phenylsulfanyl)methylidene]-phenyloxidanium?
The IUPAC name of [chloro(phenylsulfanyl)methylidene]-phenyloxidanium (CID 172754833) is [chloro(phenylsulfanyl)methylidene]-phenyloxidanium.
What is the SMILES notation for [chloro(phenylsulfanyl)methylidene]-phenyloxidanium?
The canonical SMILES for [chloro(phenylsulfanyl)methylidene]-phenyloxidanium is Cl/C(=[O+]\c1ccccc1)Sc1ccccc1.
What is the InChIKey of [chloro(phenylsulfanyl)methylidene]-phenyloxidanium?
The InChIKey is KWKVZVZCQDHVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClOS/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H/q+1.
What are the key properties of [chloro(phenylsulfanyl)methylidene]-phenyloxidanium?
[chloro(phenylsulfanyl)methylidene]-phenyloxidanium has a molecular weight of 249.74 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenylsulfanyl)methylidene]-phenyloxidanium is sourced from PubChem (CID 172754833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).