3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one

C21H20O3S — CID 88949497

IUPAC3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one
SMILESCOc1c2ccccc2c(CSC2CCCOC2=O)c2ccccc12
InChIInChI=1S/C21H20O3S/c1-23-20-16-9-4-2-7-14(16)18(15-8-3-5-10-17(15)20)13-25-19-11-6-12-24-21(19)22/h2-5,7-10,19H,6,11-13H2,1H3
InChIKeyDCCUNSZMDGRFPG-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.94
Rot. Bonds4

About 3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one

3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one (PubChem CID 88949497) has the molecular formula C21H20O3S and a molecular weight of 352.45 g/mol. Its IUPAC name is 3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one.

Molecular Properties

Compound Name3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one
PubChem CID88949497
Molecular FormulaC21H20O3S
Molecular Weight352.45 g/mol
Exact Mass352.11
IUPAC Name3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one
SMILESCOc1c2ccccc2c(CSC2CCCOC2=O)c2ccccc12
InChIInChI=1S/C21H20O3S/c1-23-20-16-9-4-2-7-14(16)18(15-8-3-5-10-17(15)20)13-25-19-11-6-12-24-21(19)22/h2-5,7-10,19H,6,11-13H2,1H3
InChIKeyDCCUNSZMDGRFPG-UHFFFAOYSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one?
The IUPAC name of 3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one (CID 88949497) is 3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one.
What is the SMILES notation for 3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one?
The canonical SMILES for 3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one is COc1c2ccccc2c(CSC2CCCOC2=O)c2ccccc12.
What is the InChIKey of 3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one?
The InChIKey is DCCUNSZMDGRFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S/c1-23-20-16-9-4-2-7-14(16)18(15-8-3-5-10-17(15)20)13-25-19-11-6-12-24-21(19)22/h2-5,7-10,19H,6,11-13H2,1H3.
What are the key properties of 3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one?
3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one has a molecular weight of 352.45 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10-methoxyanthracen-9-yl)methylsulfanyl]oxan-2-one is sourced from PubChem (CID 88949497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).