2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride

C18H18ClNOS2 — CID 110186397

IUPAC2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride
SMILESO=c1c2ccccc2sc2ccc(SC3CC[NH2+]CC3)cc12.[Cl-]
InChIInChI=1S/C18H17NOS2.ClH/c20-18-14-3-1-2-4-16(14)22-17-6-5-13(11-15(17)18)21-12-7-9-19-10-8-12;/h1-6,11-12,19H,7-10H2;1H
InChIKeyNEUHQTQBGVAUKP-UHFFFAOYSA-N
MW363.94 g/mol
LogP0.24
Rot. Bonds2

About 2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride

2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride (PubChem CID 110186397) has the molecular formula C18H18ClNOS2 and a molecular weight of 363.94 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride
PubChem CID110186397
Molecular FormulaC18H18ClNOS2
Molecular Weight363.94 g/mol
Exact Mass363.05
IUPAC Name2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride
SMILESO=c1c2ccccc2sc2ccc(SC3CC[NH2+]CC3)cc12.[Cl-]
InChIInChI=1S/C18H17NOS2.ClH/c20-18-14-3-1-2-4-16(14)22-17-6-5-13(11-15(17)18)21-12-7-9-19-10-8-12;/h1-6,11-12,19H,7-10H2;1H
InChIKeyNEUHQTQBGVAUKP-UHFFFAOYSA-N
XLogP0.24
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.94
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride?
The IUPAC name of 2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride (CID 110186397) is 2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride.
What is the SMILES notation for 2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride?
The canonical SMILES for 2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride is O=c1c2ccccc2sc2ccc(SC3CC[NH2+]CC3)cc12.[Cl-].
What is the InChIKey of 2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride?
The InChIKey is NEUHQTQBGVAUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS2.ClH/c20-18-14-3-1-2-4-16(14)22-17-6-5-13(11-15(17)18)21-12-7-9-19-10-8-12;/h1-6,11-12,19H,7-10H2;1H.
What are the key properties of 2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride?
2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride has a molecular weight of 363.94 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylsulfanylthioxanthen-9-one chloride is sourced from PubChem (CID 110186397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).