3-(anthracen-1-ylmethylsulfanyl)oxepan-2-one

C21H20O2S — CID 88949502

IUPAC3-(anthracen-1-ylmethylsulfanyl)oxepan-2-one
SMILESO=C1OCCCCC1SCc1cccc2cc3ccccc3cc12
InChIInChI=1S/C21H20O2S/c22-21-20(10-3-4-11-23-21)24-14-18-9-5-8-17-12-15-6-1-2-7-16(15)13-19(17)18/h1-2,5-9,12-13,20H,3-4,10-11,14H2
InChIKeyXBLOQZGSQLTZCE-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.32
Rot. Bonds3

About 3-(anthracen-1-ylmethylsulfanyl)oxepan-2-one

3-(anthracen-1-ylmethylsulfanyl)oxepan-2-one (PubChem CID 88949502) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-(anthracen-1-ylmethylsulfanyl)oxepan-2-one.

Molecular Properties

Compound Name3-(anthracen-1-ylmethylsulfanyl)oxepan-2-one
PubChem CID88949502
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Name3-(anthracen-1-ylmethylsulfanyl)oxepan-2-one
SMILESO=C1OCCCCC1SCc1cccc2cc3ccccc3cc12
InChIInChI=1S/C21H20O2S/c22-21-20(10-3-4-11-23-21)24-14-18-9-5-8-17-12-15-6-1-2-7-16(15)13-19(17)18/h1-2,5-9,12-13,20H,3-4,10-11,14H2
InChIKeyXBLOQZGSQLTZCE-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-1-ylmethylsulfanyl)oxepan-2-one?
The IUPAC name of 3-(anthracen-1-ylmethylsulfanyl)oxepan-2-one (CID 88949502) is 3-(anthracen-1-ylmethylsulfanyl)oxepan-2-one.
What is the SMILES notation for 3-(anthracen-1-ylmethylsulfanyl)oxepan-2-one?
The canonical SMILES for 3-(anthracen-1-ylmethylsulfanyl)oxepan-2-one is O=C1OCCCCC1SCc1cccc2cc3ccccc3cc12.
What is the InChIKey of 3-(anthracen-1-ylmethylsulfanyl)oxepan-2-one?
The InChIKey is XBLOQZGSQLTZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S/c22-21-20(10-3-4-11-23-21)24-14-18-9-5-8-17-12-15-6-1-2-7-16(15)13-19(17)18/h1-2,5-9,12-13,20H,3-4,10-11,14H2.
What are the key properties of 3-(anthracen-1-ylmethylsulfanyl)oxepan-2-one?
3-(anthracen-1-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-1-ylmethylsulfanyl)oxepan-2-one is sourced from PubChem (CID 88949502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).