1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate

C14H16ClNO5S — CID 85781811

IUPAC1-(5-phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate
SMILESC1CC[N+](=C2OC(=CS2)C3=CC=CC=C3)CC1.[O-]Cl(=O)(=O)=O
InChIInChI=1S/C14H16NOS.ClHO4/c1-3-7-12(8-4-1)13-11-17-14(16-13)15-9-5-2-6-10-15;2-1(3,4)5/h1,3-4,7-8,11H,2,5-6,9-10H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyQMCCMIWTPCLRTR-UHFFFAOYSA-M
MW345.80 g/mol
LogP—
Rot. Bonds1

About 1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate

1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate (PubChem CID 85781811) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is 1-(5-phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate.

Molecular Properties

Compound Name1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate
PubChem CID85781811
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Name1-(5-phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate
SMILESC1CC[N+](=C2OC(=CS2)C3=CC=CC=C3)CC1.[O-]Cl(=O)(=O)=O
InChIInChI=1S/C14H16NOS.ClHO4/c1-3-7-12(8-4-1)13-11-17-14(16-13)15-9-5-2-6-10-15;2-1(3,4)5/h1,3-4,7-8,11H,2,5-6,9-10H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyQMCCMIWTPCLRTR-UHFFFAOYSA-M
XLogP—
TPSA112.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity430

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
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-(4-Bromophenyl)-1,3-oxathiol-2-ylidene]piperidin-1-ium;hydrogen sulfate
CID 85790446
Hydrogen sulfate;4-(5-phenyl-1,3-oxathiol-2-ylidene)morpholin-4-ium
CID 85791621
5-Phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiol-4-olate
CID 134891048

Frequently Asked Questions

What is the IUPAC name of 1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate?
The IUPAC name of 1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate (CID 85781811) is 1-(5-phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate.
What is the SMILES notation for 1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate?
The canonical SMILES for 1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate is C1CC[N+](=C2OC(=CS2)C3=CC=CC=C3)CC1.[O-]Cl(=O)(=O)=O.
What is the InChIKey of 1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate?
The InChIKey is QMCCMIWTPCLRTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16NOS.ClHO4/c1-3-7-12(8-4-1)13-11-17-14(16-13)15-9-5-2-6-10-15;2-1(3,4)5/h1,3-4,7-8,11H,2,5-6,9-10H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate?
1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate has a molecular weight of 345.80 g/mol, XLogP of not available, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-Phenyl-1,3-oxathiol-2-ylidene)piperidin-1-ium perchlorate is sourced from PubChem (CID 85781811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).