3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one

C21H20O2S — CID 88949394

IUPAC3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one
SMILESO=C1OCCCCC1SCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H20O2S/c22-21-20(11-5-6-12-23-21)24-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19/h1-4,7-10,13,20H,5-6,11-12,14H2
InChIKeySTTZBIMNHJNMKO-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.32
Rot. Bonds3

About 3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one

3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one (PubChem CID 88949394) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one.

Molecular Properties

Compound Name3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one
PubChem CID88949394
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Name3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one
SMILESO=C1OCCCCC1SCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H20O2S/c22-21-20(11-5-6-12-23-21)24-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19/h1-4,7-10,13,20H,5-6,11-12,14H2
InChIKeySTTZBIMNHJNMKO-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.32
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 3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one?
The IUPAC name of 3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one (CID 88949394) is 3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one.
What is the SMILES notation for 3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one?
The canonical SMILES for 3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one is O=C1OCCCCC1SCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one?
The InChIKey is STTZBIMNHJNMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S/c22-21-20(11-5-6-12-23-21)24-14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19/h1-4,7-10,13,20H,5-6,11-12,14H2.
What are the key properties of 3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one?
3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one has a molecular weight of 336.46 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anthracen-9-ylmethylsulfanyl)oxepan-2-one is sourced from PubChem (CID 88949394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).