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

2-Isopropylthioxanthone
CID 79633
Thioxanthone
CID 10295
Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
CID 174341
2,4-Diethylthioxanthone
CID 122825
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
2-Phenyl-4H-1-benzothiopyran-4-one
CID 69914
Thioxanthen-9-one 10,10-dioxide
CID 220255
1-[4-(Phenylsulfinyl)phenyl]-1-ethanone
CID 1487167
S-(4-Methylphenyl) benzenecarbothioate
CID 25207
Mls000756557
CID 312601
Thiochroman-4-one
CID 19048
4-Isopropylthioxanthone
CID 158403

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).