5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate

C13H13NO2S — CID 14149022

IUPAC5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate
SMILES[O-]c1sc(=[N+]2CCCC2)oc1-c1ccccc1
InChIInChI=1S/C13H13NO2S/c15-12-11(10-6-2-1-3-7-10)16-13(17-12)14-8-4-5-9-14/h1-3,6-7H,4-5,8-9H2
InChIKeyIONSZLRLQBXIMH-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.65
Rot. Bonds1

About 5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate

5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate (PubChem CID 14149022) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate.

Molecular Properties

Compound Name5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate
PubChem CID14149022
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate
SMILES[O-]c1sc(=[N+]2CCCC2)oc1-c1ccccc1
InChIInChI=1S/C13H13NO2S/c15-12-11(10-6-2-1-3-7-10)16-13(17-12)14-8-4-5-9-14/h1-3,6-7H,4-5,8-9H2
InChIKeyIONSZLRLQBXIMH-UHFFFAOYSA-N
XLogP1.65
TPSA39.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.65
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

Dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium perchlorate
CID 12478808
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
1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate
CID 85781811
5-Phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate
CID 134891048
1-(6-Phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate
CID 134911654
2-Dimethylazaniumylidene-5-phenyl-1,3-oxathiol-4-olate
CID 135051556
Diethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium perchlorate
CID 85685190
(5-Phenyl-1,3-oxathiol-2-ylidene)-bis(prop-2-enyl)azanium
CID 88205125
1-[(E)-1,2-dimethoxy-2-phenylethenyl]-2-methoxypyrrolidine
CID 141961113
1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium
CID 12373871

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate?
The IUPAC name of 5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate (CID 14149022) is 5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate.
What is the SMILES notation for 5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate?
The canonical SMILES for 5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate is [O-]c1sc(=[N+]2CCCC2)oc1-c1ccccc1.
What is the InChIKey of 5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate?
The InChIKey is IONSZLRLQBXIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-12-11(10-6-2-1-3-7-10)16-13(17-12)14-8-4-5-9-14/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate?
5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate has a molecular weight of 247.32 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate is sourced from PubChem (CID 14149022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).