2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate

C11H11NOS2 — CID 134890972

IUPAC2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate
SMILESC[N+](C)=c1sc([O-])c(-c2ccccc2)s1
InChIInChI=1S/C11H11NOS2/c1-12(2)11-14-9(10(13)15-11)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyFFFJVIXTSCMGSJ-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.58
Rot. Bonds1

About 2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate

2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate (PubChem CID 134890972) has the molecular formula C11H11NOS2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate.

Molecular Properties

Compound Name2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate
PubChem CID134890972
Molecular FormulaC11H11NOS2
Molecular Weight237.35 g/mol
Exact Mass237.03
IUPAC Name2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate
SMILESC[N+](C)=c1sc([O-])c(-c2ccccc2)s1
InChIInChI=1S/C11H11NOS2/c1-12(2)11-14-9(10(13)15-11)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyFFFJVIXTSCMGSJ-UHFFFAOYSA-N
XLogP1.58
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate?
The IUPAC name of 2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate (CID 134890972) is 2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate.
What is the SMILES notation for 2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate?
The canonical SMILES for 2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate is C[N+](C)=c1sc([O-])c(-c2ccccc2)s1.
What is the InChIKey of 2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate?
The InChIKey is FFFJVIXTSCMGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS2/c1-12(2)11-14-9(10(13)15-11)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of 2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate?
2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate has a molecular weight of 237.35 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethylazaniumylidene-5-phenyl-1,3-dithiol-4-olate is sourced from PubChem (CID 134890972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).