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

C14H15NO2S — CID 134891048

IUPAC5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate
SMILES[O-]c1sc(=[N+]2CCCCC2)oc1-c1ccccc1
InChIInChI=1S/C14H15NO2S/c16-13-12(11-7-3-1-4-8-11)17-14(18-13)15-9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyWXTPENJTKKRRSG-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.04
Rot. Bonds1

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

5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate (PubChem CID 134891048) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate.

Molecular Properties

Compound Name5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate
PubChem CID134891048
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate
SMILES[O-]c1sc(=[N+]2CCCCC2)oc1-c1ccccc1
InChIInChI=1S/C14H15NO2S/c16-13-12(11-7-3-1-4-8-11)17-14(18-13)15-9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyWXTPENJTKKRRSG-UHFFFAOYSA-N
XLogP2.04
TPSA39.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.04
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

(3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione
CID 6295933
4-(5-Phenyl-1,3-oxathiol-2-ylidene)morpholin-4-ium perchlorate
CID 85639997
Ethyl 2-(5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-yl)acetate perchlorate
CID 12373842
Hydrogen sulfate;1-(5-phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium
CID 12373880
Dimethyl-(5-phenyl-1,3-oxathiol-2-ylidene)azanium perchlorate
CID 12478808
1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium tetrafluoroborate
CID 12478809
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
1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate
CID 85781811
1-(6-Phenylpyran-2-ylidene)piperidin-1-ium perchlorate
CID 134910910

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate?
The IUPAC name of 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate (CID 134891048) is 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate.
What is the SMILES notation for 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate?
The canonical SMILES for 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate is [O-]c1sc(=[N+]2CCCCC2)oc1-c1ccccc1.
What is the InChIKey of 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate?
The InChIKey is WXTPENJTKKRRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c16-13-12(11-7-3-1-4-8-11)17-14(18-13)15-9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-10H2.
What are the key properties of 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate?
5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate has a molecular weight of 261.35 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate is sourced from PubChem (CID 134891048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).