4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine

C21H23NO2S — CID 10308985

IUPAC4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine
SMILESCOc1ccc2c(c1)Sc1cccc(OC)c1C2=C1CCN(C)CC1
InChIInChI=1S/C21H23NO2S/c1-22-11-9-14(10-12-22)20-16-8-7-15(23-2)13-19(16)25-18-6-4-5-17(24-3)21(18)20/h4-8,13H,9-12H2,1-3H3
InChIKeyATLBDAYYADTLFI-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.70
Rot. Bonds2

About 4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine

4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine (PubChem CID 10308985) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine.

Molecular Properties

Compound Name4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine
PubChem CID10308985
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine
SMILESCOc1ccc2c(c1)Sc1cccc(OC)c1C2=C1CCN(C)CC1
InChIInChI=1S/C21H23NO2S/c1-22-11-9-14(10-12-22)20-16-8-7-15(23-2)13-19(16)25-18-6-4-5-17(24-3)21(18)20/h4-8,13H,9-12H2,1-3H3
InChIKeyATLBDAYYADTLFI-UHFFFAOYSA-N
XLogP4.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine?
The IUPAC name of 4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine (CID 10308985) is 4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine.
What is the SMILES notation for 4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine?
The canonical SMILES for 4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine is COc1ccc2c(c1)Sc1cccc(OC)c1C2=C1CCN(C)CC1.
What is the InChIKey of 4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine?
The InChIKey is ATLBDAYYADTLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-22-11-9-14(10-12-22)20-16-8-7-15(23-2)13-19(16)25-18-6-4-5-17(24-3)21(18)20/h4-8,13H,9-12H2,1-3H3.
What are the key properties of 4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine?
4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine has a molecular weight of 353.49 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,6-dimethoxythioxanthen-9-ylidene)-1-methylpiperidine is sourced from PubChem (CID 10308985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).