2-phenylmethoxythioxanthen-9-one

C20H14O2S — CID 71356248

IUPAC2-phenylmethoxythioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C20H14O2S/c21-20-16-8-4-5-9-18(16)23-19-11-10-15(12-17(19)20)22-13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyAALYGKOEXAJTFS-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.99
Rot. Bonds3

About 2-phenylmethoxythioxanthen-9-one

2-phenylmethoxythioxanthen-9-one (PubChem CID 71356248) has the molecular formula C20H14O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-phenylmethoxythioxanthen-9-one.

Molecular Properties

Compound Name2-phenylmethoxythioxanthen-9-one
PubChem CID71356248
Molecular FormulaC20H14O2S
Molecular Weight318.40 g/mol
Exact Mass318.07
IUPAC Name2-phenylmethoxythioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C20H14O2S/c21-20-16-8-4-5-9-18(16)23-19-11-10-15(12-17(19)20)22-13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyAALYGKOEXAJTFS-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenylmethoxythioxanthen-9-one?
The IUPAC name of 2-phenylmethoxythioxanthen-9-one (CID 71356248) is 2-phenylmethoxythioxanthen-9-one.
What is the SMILES notation for 2-phenylmethoxythioxanthen-9-one?
The canonical SMILES for 2-phenylmethoxythioxanthen-9-one is O=c1c2ccccc2sc2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 2-phenylmethoxythioxanthen-9-one?
The InChIKey is AALYGKOEXAJTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2S/c21-20-16-8-4-5-9-18(16)23-19-11-10-15(12-17(19)20)22-13-14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of 2-phenylmethoxythioxanthen-9-one?
2-phenylmethoxythioxanthen-9-one has a molecular weight of 318.40 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxythioxanthen-9-one is sourced from PubChem (CID 71356248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).