9,9-bis(4-methoxybutyl)thioxanthene

C23H30O2S — CID 140973877

IUPAC9,9-bis(4-methoxybutyl)thioxanthene
SMILESCOCCCCC1(CCCCOC)c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H30O2S/c1-24-17-9-7-15-23(16-8-10-18-25-2)19-11-3-5-13-21(19)26-22-14-6-4-12-20(22)23/h3-6,11-14H,7-10,15-18H2,1-2H3
InChIKeyQPFHLRDDTSEYLN-UHFFFAOYSA-N
MW370.56 g/mol
LogP6.07
Rot. Bonds10

About 9,9-bis(4-methoxybutyl)thioxanthene

9,9-bis(4-methoxybutyl)thioxanthene (PubChem CID 140973877) has the molecular formula C23H30O2S and a molecular weight of 370.56 g/mol. Its IUPAC name is 9,9-bis(4-methoxybutyl)thioxanthene.

Molecular Properties

Compound Name9,9-bis(4-methoxybutyl)thioxanthene
PubChem CID140973877
Molecular FormulaC23H30O2S
Molecular Weight370.56 g/mol
Exact Mass370.20
IUPAC Name9,9-bis(4-methoxybutyl)thioxanthene
SMILESCOCCCCC1(CCCCOC)c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H30O2S/c1-24-17-9-7-15-23(16-8-10-18-25-2)19-11-3-5-13-21(19)26-22-14-6-4-12-20(22)23/h3-6,11-14H,7-10,15-18H2,1-2H3
InChIKeyQPFHLRDDTSEYLN-UHFFFAOYSA-N
XLogP6.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-bis(4-methoxybutyl)thioxanthene?
The IUPAC name of 9,9-bis(4-methoxybutyl)thioxanthene (CID 140973877) is 9,9-bis(4-methoxybutyl)thioxanthene.
What is the SMILES notation for 9,9-bis(4-methoxybutyl)thioxanthene?
The canonical SMILES for 9,9-bis(4-methoxybutyl)thioxanthene is COCCCCC1(CCCCOC)c2ccccc2Sc2ccccc21.
What is the InChIKey of 9,9-bis(4-methoxybutyl)thioxanthene?
The InChIKey is QPFHLRDDTSEYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2S/c1-24-17-9-7-15-23(16-8-10-18-25-2)19-11-3-5-13-21(19)26-22-14-6-4-12-20(22)23/h3-6,11-14H,7-10,15-18H2,1-2H3.
What are the key properties of 9,9-bis(4-methoxybutyl)thioxanthene?
9,9-bis(4-methoxybutyl)thioxanthene has a molecular weight of 370.56 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(4-methoxybutyl)thioxanthene is sourced from PubChem (CID 140973877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).