2,7-dimethoxythioxanthen-9-one

C15H12O3S — CID 139757107

IUPAC2,7-dimethoxythioxanthen-9-one
SMILESCOc1ccc2sc3ccc(OC)cc3c(=O)c2c1
InChIInChI=1S/C15H12O3S/c1-17-9-3-5-13-11(7-9)15(16)12-8-10(18-2)4-6-14(12)19-13/h3-8H,1-2H3
InChIKeySQCBHRQQQSBAON-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.43
Rot. Bonds2

About 2,7-dimethoxythioxanthen-9-one

2,7-dimethoxythioxanthen-9-one (PubChem CID 139757107) has the molecular formula C15H12O3S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2,7-dimethoxythioxanthen-9-one.

Molecular Properties

Compound Name2,7-dimethoxythioxanthen-9-one
PubChem CID139757107
Molecular FormulaC15H12O3S
Molecular Weight272.32 g/mol
Exact Mass272.05
IUPAC Name2,7-dimethoxythioxanthen-9-one
SMILESCOc1ccc2sc3ccc(OC)cc3c(=O)c2c1
InChIInChI=1S/C15H12O3S/c1-17-9-3-5-13-11(7-9)15(16)12-8-10(18-2)4-6-14(12)19-13/h3-8H,1-2H3
InChIKeySQCBHRQQQSBAON-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethoxythioxanthen-9-one?
The IUPAC name of 2,7-dimethoxythioxanthen-9-one (CID 139757107) is 2,7-dimethoxythioxanthen-9-one.
What is the SMILES notation for 2,7-dimethoxythioxanthen-9-one?
The canonical SMILES for 2,7-dimethoxythioxanthen-9-one is COc1ccc2sc3ccc(OC)cc3c(=O)c2c1.
What is the InChIKey of 2,7-dimethoxythioxanthen-9-one?
The InChIKey is SQCBHRQQQSBAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-17-9-3-5-13-11(7-9)15(16)12-8-10(18-2)4-6-14(12)19-13/h3-8H,1-2H3.
What are the key properties of 2,7-dimethoxythioxanthen-9-one?
2,7-dimethoxythioxanthen-9-one has a molecular weight of 272.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethoxythioxanthen-9-one is sourced from PubChem (CID 139757107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).