2,5-diethylthioxanthen-9-one

C17H16OS — CID 18539503

IUPAC2,5-diethylthioxanthen-9-one
SMILESCCc1ccc2sc3c(CC)cccc3c(=O)c2c1
InChIInChI=1S/C17H16OS/c1-3-11-8-9-15-14(10-11)16(18)13-7-5-6-12(4-2)17(13)19-15/h5-10H,3-4H2,1-2H3
InChIKeyCCHOOAXJUAJCMJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.54
Rot. Bonds2

About 2,5-diethylthioxanthen-9-one

2,5-diethylthioxanthen-9-one (PubChem CID 18539503) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is 2,5-diethylthioxanthen-9-one.

Molecular Properties

Compound Name2,5-diethylthioxanthen-9-one
PubChem CID18539503
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name2,5-diethylthioxanthen-9-one
SMILESCCc1ccc2sc3c(CC)cccc3c(=O)c2c1
InChIInChI=1S/C17H16OS/c1-3-11-8-9-15-14(10-11)16(18)13-7-5-6-12(4-2)17(13)19-15/h5-10H,3-4H2,1-2H3
InChIKeyCCHOOAXJUAJCMJ-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.54
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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Related Compounds

anthracene;2,4-diethylthioxanthen-9-one
CID 174943312
ethane;4-ethyldibenzothiophene
CID 123227550
2-ethylthiophene;2-ethylthioxanthen-9-one
CID 161247685
2-chloro-4-ethylthioxanthen-9-one
CID 71344920
2,4-dihexylthioxanthen-9-one
CID 159572368
bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one
CID 157400262
N'-[[8-[(dimethylamino)methyl]dibenzothiophen-4-yl]methyl]-N,N,N'-trimethylmethanediamine;ethane
CID 158642458
2,4-bis(2-hydroxyethyl)thioxanthen-9-one
CID 67358196
2-amino-5-methoxythioxanthen-9-one
CID 89020370
2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
CID 157074872
diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913336
7-fluoro-9-oxothioxanthene-4-carboxylic acid
CID 22917224

Frequently Asked Questions

What is the IUPAC name of 2,5-diethylthioxanthen-9-one?
The IUPAC name of 2,5-diethylthioxanthen-9-one (CID 18539503) is 2,5-diethylthioxanthen-9-one.
What is the SMILES notation for 2,5-diethylthioxanthen-9-one?
The canonical SMILES for 2,5-diethylthioxanthen-9-one is CCc1ccc2sc3c(CC)cccc3c(=O)c2c1.
What is the InChIKey of 2,5-diethylthioxanthen-9-one?
The InChIKey is CCHOOAXJUAJCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS/c1-3-11-8-9-15-14(10-11)16(18)13-7-5-6-12(4-2)17(13)19-15/h5-10H,3-4H2,1-2H3.
What are the key properties of 2,5-diethylthioxanthen-9-one?
2,5-diethylthioxanthen-9-one has a molecular weight of 268.38 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethylthioxanthen-9-one is sourced from PubChem (CID 18539503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).