anthracene;2,4-diethylthioxanthen-9-one

C31H26OS — CID 174943312

IUPACanthracene;2,4-diethylthioxanthen-9-one
SMILESCCc1cc(CC)c2sc3ccccc3c(=O)c2c1.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C17H16OS.C14H10/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h5-10H,3-4H2,1-2H3;1-10H
InChIKeyKZIWIXNTUUBESO-UHFFFAOYSA-N
MW446.62 g/mol
LogP8.53
Rot. Bonds2

About anthracene;2,4-diethylthioxanthen-9-one

anthracene;2,4-diethylthioxanthen-9-one (PubChem CID 174943312) has the molecular formula C31H26OS and a molecular weight of 446.62 g/mol. Its IUPAC name is anthracene;2,4-diethylthioxanthen-9-one.

Molecular Properties

Compound Nameanthracene;2,4-diethylthioxanthen-9-one
PubChem CID174943312
Molecular FormulaC31H26OS
Molecular Weight446.62 g/mol
Exact Mass446.17
IUPAC Nameanthracene;2,4-diethylthioxanthen-9-one
SMILESCCc1cc(CC)c2sc3ccccc3c(=O)c2c1.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C17H16OS.C14H10/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h5-10H,3-4H2,1-2H3;1-10H
InChIKeyKZIWIXNTUUBESO-UHFFFAOYSA-N
XLogP8.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 anthracene;2,4-diethylthioxanthen-9-one?
The IUPAC name of anthracene;2,4-diethylthioxanthen-9-one (CID 174943312) is anthracene;2,4-diethylthioxanthen-9-one.
What is the SMILES notation for anthracene;2,4-diethylthioxanthen-9-one?
The canonical SMILES for anthracene;2,4-diethylthioxanthen-9-one is CCc1cc(CC)c2sc3ccccc3c(=O)c2c1.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;2,4-diethylthioxanthen-9-one?
The InChIKey is KZIWIXNTUUBESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS.C14H10/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h5-10H,3-4H2,1-2H3;1-10H.
What are the key properties of anthracene;2,4-diethylthioxanthen-9-one?
anthracene;2,4-diethylthioxanthen-9-one has a molecular weight of 446.62 g/mol, XLogP of 8.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;2,4-diethylthioxanthen-9-one is sourced from PubChem (CID 174943312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).