2,4-diethyl-9H-thioxanthene;thioxanthen-9-one

C30H26OS2 — CID 159766903

IUPAC2,4-diethyl-9H-thioxanthene;thioxanthen-9-one
SMILESCCc1cc(CC)c2c(c1)Cc1ccccc1S2.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C17H18S.C13H8OS/c1-3-12-9-13(4-2)17-15(10-12)11-14-7-5-6-8-16(14)18-17;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h5-10H,3-4,11H2,1-2H3;1-8H
InChIKeyNFPSHOCEASLYOT-UHFFFAOYSA-N
MW466.67 g/mol
LogP8.28
Rot. Bonds2

About 2,4-diethyl-9H-thioxanthene;thioxanthen-9-one

2,4-diethyl-9H-thioxanthene;thioxanthen-9-one (PubChem CID 159766903) has the molecular formula C30H26OS2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 2,4-diethyl-9H-thioxanthene;thioxanthen-9-one.

Molecular Properties

Compound Name2,4-diethyl-9H-thioxanthene;thioxanthen-9-one
PubChem CID159766903
Molecular FormulaC30H26OS2
Molecular Weight466.67 g/mol
Exact Mass466.14
IUPAC Name2,4-diethyl-9H-thioxanthene;thioxanthen-9-one
SMILESCCc1cc(CC)c2c(c1)Cc1ccccc1S2.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C17H18S.C13H8OS/c1-3-12-9-13(4-2)17-15(10-12)11-14-7-5-6-8-16(14)18-17;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h5-10H,3-4,11H2,1-2H3;1-8H
InChIKeyNFPSHOCEASLYOT-UHFFFAOYSA-N
XLogP8.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 58.28
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 2,4-diethyl-9H-thioxanthene;thioxanthen-9-one?
The IUPAC name of 2,4-diethyl-9H-thioxanthene;thioxanthen-9-one (CID 159766903) is 2,4-diethyl-9H-thioxanthene;thioxanthen-9-one.
What is the SMILES notation for 2,4-diethyl-9H-thioxanthene;thioxanthen-9-one?
The canonical SMILES for 2,4-diethyl-9H-thioxanthene;thioxanthen-9-one is CCc1cc(CC)c2c(c1)Cc1ccccc1S2.O=c1c2ccccc2sc2ccccc12.
What is the InChIKey of 2,4-diethyl-9H-thioxanthene;thioxanthen-9-one?
The InChIKey is NFPSHOCEASLYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18S.C13H8OS/c1-3-12-9-13(4-2)17-15(10-12)11-14-7-5-6-8-16(14)18-17;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h5-10H,3-4,11H2,1-2H3;1-8H.
What are the key properties of 2,4-diethyl-9H-thioxanthene;thioxanthen-9-one?
2,4-diethyl-9H-thioxanthene;thioxanthen-9-one has a molecular weight of 466.67 g/mol, XLogP of 8.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-9H-thioxanthene;thioxanthen-9-one is sourced from PubChem (CID 159766903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).