6-(ethoxymethyl)-2-methoxythioxanthen-9-one

C17H16O3S — CID 67017490

IUPAC6-(ethoxymethyl)-2-methoxythioxanthen-9-one
SMILESCCOCc1ccc2c(=O)c3cc(OC)ccc3sc2c1
InChIInChI=1S/C17H16O3S/c1-3-20-10-11-4-6-13-16(8-11)21-15-7-5-12(19-2)9-14(15)17(13)18/h4-9H,3,10H2,1-2H3
InChIKeySOCGJAZOTJBEBT-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.96
Rot. Bonds4

About 6-(ethoxymethyl)-2-methoxythioxanthen-9-one

6-(ethoxymethyl)-2-methoxythioxanthen-9-one (PubChem CID 67017490) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 6-(ethoxymethyl)-2-methoxythioxanthen-9-one.

Molecular Properties

Compound Name6-(ethoxymethyl)-2-methoxythioxanthen-9-one
PubChem CID67017490
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name6-(ethoxymethyl)-2-methoxythioxanthen-9-one
SMILESCCOCc1ccc2c(=O)c3cc(OC)ccc3sc2c1
InChIInChI=1S/C17H16O3S/c1-3-20-10-11-4-6-13-16(8-11)21-15-7-5-12(19-2)9-14(15)17(13)18/h4-9H,3,10H2,1-2H3
InChIKeySOCGJAZOTJBEBT-UHFFFAOYSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.96
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 6-(ethoxymethyl)-2-methoxythioxanthen-9-one?
The IUPAC name of 6-(ethoxymethyl)-2-methoxythioxanthen-9-one (CID 67017490) is 6-(ethoxymethyl)-2-methoxythioxanthen-9-one.
What is the SMILES notation for 6-(ethoxymethyl)-2-methoxythioxanthen-9-one?
The canonical SMILES for 6-(ethoxymethyl)-2-methoxythioxanthen-9-one is CCOCc1ccc2c(=O)c3cc(OC)ccc3sc2c1.
What is the InChIKey of 6-(ethoxymethyl)-2-methoxythioxanthen-9-one?
The InChIKey is SOCGJAZOTJBEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-3-20-10-11-4-6-13-16(8-11)21-15-7-5-12(19-2)9-14(15)17(13)18/h4-9H,3,10H2,1-2H3.
What are the key properties of 6-(ethoxymethyl)-2-methoxythioxanthen-9-one?
6-(ethoxymethyl)-2-methoxythioxanthen-9-one has a molecular weight of 300.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethoxymethyl)-2-methoxythioxanthen-9-one is sourced from PubChem (CID 67017490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).