2,4-dihexylthioxanthen-9-one

C25H32OS — CID 159572368

IUPAC2,4-dihexylthioxanthen-9-one
SMILESCCCCCCc1cc(CCCCCC)c2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C25H32OS/c1-3-5-7-9-13-19-17-20(14-10-8-6-4-2)25-22(18-19)24(26)21-15-11-12-16-23(21)27-25/h11-12,15-18H,3-10,13-14H2,1-2H3
InChIKeyMHZDXDUXDBXAFE-UHFFFAOYSA-N
MW380.60 g/mol
LogP7.66
Rot. Bonds10

About 2,4-dihexylthioxanthen-9-one

2,4-dihexylthioxanthen-9-one (PubChem CID 159572368) has the molecular formula C25H32OS and a molecular weight of 380.60 g/mol. Its IUPAC name is 2,4-dihexylthioxanthen-9-one.

Molecular Properties

Compound Name2,4-dihexylthioxanthen-9-one
PubChem CID159572368
Molecular FormulaC25H32OS
Molecular Weight380.60 g/mol
Exact Mass380.22
IUPAC Name2,4-dihexylthioxanthen-9-one
SMILESCCCCCCc1cc(CCCCCC)c2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C25H32OS/c1-3-5-7-9-13-19-17-20(14-10-8-6-4-2)25-22(18-19)24(26)21-15-11-12-16-23(21)27-25/h11-12,15-18H,3-10,13-14H2,1-2H3
InChIKeyMHZDXDUXDBXAFE-UHFFFAOYSA-N
XLogP7.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(2-hydroxyethyl)thioxanthen-9-one
CID 67358196
anthracene;2,4-diethylthioxanthen-9-one
CID 174943312
1-decylthioxanthen-9-one
CID 69239065
3-butylthioxanthen-9-one
CID 122699511
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
2-chloro-4-ethylthioxanthen-9-one
CID 71344920
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
2-hexylthiochromen-4-one
CID 102347360
2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione
CID 132505787
15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene
CID 122469068
2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
CID 157074872
2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049087

Frequently Asked Questions

What is the IUPAC name of 2,4-dihexylthioxanthen-9-one?
The IUPAC name of 2,4-dihexylthioxanthen-9-one (CID 159572368) is 2,4-dihexylthioxanthen-9-one.
What is the SMILES notation for 2,4-dihexylthioxanthen-9-one?
The canonical SMILES for 2,4-dihexylthioxanthen-9-one is CCCCCCc1cc(CCCCCC)c2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 2,4-dihexylthioxanthen-9-one?
The InChIKey is MHZDXDUXDBXAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32OS/c1-3-5-7-9-13-19-17-20(14-10-8-6-4-2)25-22(18-19)24(26)21-15-11-12-16-23(21)27-25/h11-12,15-18H,3-10,13-14H2,1-2H3.
What are the key properties of 2,4-dihexylthioxanthen-9-one?
2,4-dihexylthioxanthen-9-one has a molecular weight of 380.60 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihexylthioxanthen-9-one is sourced from PubChem (CID 159572368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).