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

C11H11NO2S — CID 135051556

IUPAC2-dimethylazaniumylidene-5-phenyl-1,3-oxathiol-4-olate
SMILESC[N+](C)=c1oc(-c2ccccc2)c([O-])s1
InChIInChI=1S/C11H11NO2S/c1-12(2)11-14-9(10(13)15-11)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyBIEJFARTRGJPCO-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.11
Rot. Bonds1

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

2-dimethylazaniumylidene-5-phenyl-1,3-oxathiol-4-olate (PubChem CID 135051556) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-dimethylazaniumylidene-5-phenyl-1,3-oxathiol-4-olate.

Molecular Properties

Compound Name2-dimethylazaniumylidene-5-phenyl-1,3-oxathiol-4-olate
PubChem CID135051556
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-dimethylazaniumylidene-5-phenyl-1,3-oxathiol-4-olate
SMILESC[N+](C)=c1oc(-c2ccccc2)c([O-])s1
InChIInChI=1S/C11H11NO2S/c1-12(2)11-14-9(10(13)15-11)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyBIEJFARTRGJPCO-UHFFFAOYSA-N
XLogP1.11
TPSA39.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.11
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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Related Compounds

Furane-2(3H)-thione, 3-dimethylaminomethylene-5-phenyl-
CID 5363057
(e)-3-[(Dimethylamino)methylidene]-5-phenylfuran-2(3h)-thione
CID 6188101
Dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium perchlorate
CID 12478808
Dimethyl(phenylmethoxymethylidene)azanium
CID 13074145
2-Dimethylazaniumylidene-5-phenyl-1,3-oxathiole-4-thiolate
CID 13524585
5-Phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiole-4-thiolate
CID 13524586
5-Phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiole-4-thiolate
CID 13524587
5-Phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate
CID 14149022
Butyl-(4-methyl-5-phenyl-1,3-oxathiol-2-ylidene)azanium chloride
CID 85826650
5-Phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate
CID 134891048
Dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium tetrafluoroborate
CID 135050099
Dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium;hydrogen sulfate
CID 135082776

Frequently Asked Questions

What is the IUPAC name of 2-dimethylazaniumylidene-5-phenyl-1,3-oxathiol-4-olate?
The IUPAC name of 2-dimethylazaniumylidene-5-phenyl-1,3-oxathiol-4-olate (CID 135051556) is 2-dimethylazaniumylidene-5-phenyl-1,3-oxathiol-4-olate.
What is the SMILES notation for 2-dimethylazaniumylidene-5-phenyl-1,3-oxathiol-4-olate?
The canonical SMILES for 2-dimethylazaniumylidene-5-phenyl-1,3-oxathiol-4-olate is C[N+](C)=c1oc(-c2ccccc2)c([O-])s1.
What is the InChIKey of 2-dimethylazaniumylidene-5-phenyl-1,3-oxathiol-4-olate?
The InChIKey is BIEJFARTRGJPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/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-oxathiol-4-olate?
2-dimethylazaniumylidene-5-phenyl-1,3-oxathiol-4-olate has a molecular weight of 221.28 g/mol, XLogP of 1.11, 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-oxathiol-4-olate is sourced from PubChem (CID 135051556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).