1-decylthioxanthen-9-one

C23H28OS — CID 69239065

IUPAC1-decylthioxanthen-9-one
SMILESCCCCCCCCCCc1cccc2sc3ccccc3c(=O)c12
InChIInChI=1S/C23H28OS/c1-2-3-4-5-6-7-8-9-13-18-14-12-17-21-22(18)23(24)19-15-10-11-16-20(19)25-21/h10-12,14-17H,2-9,13H2,1H3
InChIKeyHACHTUFIAHIHQS-UHFFFAOYSA-N
MW352.54 g/mol
LogP7.10
Rot. Bonds9

About 1-decylthioxanthen-9-one

1-decylthioxanthen-9-one (PubChem CID 69239065) has the molecular formula C23H28OS and a molecular weight of 352.54 g/mol. Its IUPAC name is 1-decylthioxanthen-9-one.

Molecular Properties

Compound Name1-decylthioxanthen-9-one
PubChem CID69239065
Molecular FormulaC23H28OS
Molecular Weight352.54 g/mol
Exact Mass352.19
IUPAC Name1-decylthioxanthen-9-one
SMILESCCCCCCCCCCc1cccc2sc3ccccc3c(=O)c12
InChIInChI=1S/C23H28OS/c1-2-3-4-5-6-7-8-9-13-18-14-12-17-21-22(18)23(24)19-15-10-11-16-20(19)25-21/h10-12,14-17H,2-9,13H2,1H3
InChIKeyHACHTUFIAHIHQS-UHFFFAOYSA-N
XLogP7.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.54
LogP ≤ 57.10
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-dihexylthioxanthen-9-one
CID 159572368
5-octyl-2,3-dihydrophthalazine-1,4-dione
CID 102273443
3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene
CID 159324779
3-methoxy-2,4-dipentyl-1-benzothiophene
CID 175290720
1-tetradecylnaphthalene
CID 14402128
2-hexylthiochromen-4-one
CID 102347360
4-ethyl-1,5-dipentylnaphthalene
CID 90697444
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987

Frequently Asked Questions

What is the IUPAC name of 1-decylthioxanthen-9-one?
The IUPAC name of 1-decylthioxanthen-9-one (CID 69239065) is 1-decylthioxanthen-9-one.
What is the SMILES notation for 1-decylthioxanthen-9-one?
The canonical SMILES for 1-decylthioxanthen-9-one is CCCCCCCCCCc1cccc2sc3ccccc3c(=O)c12.
What is the InChIKey of 1-decylthioxanthen-9-one?
The InChIKey is HACHTUFIAHIHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28OS/c1-2-3-4-5-6-7-8-9-13-18-14-12-17-21-22(18)23(24)19-15-10-11-16-20(19)25-21/h10-12,14-17H,2-9,13H2,1H3.
What are the key properties of 1-decylthioxanthen-9-one?
1-decylthioxanthen-9-one has a molecular weight of 352.54 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decylthioxanthen-9-one is sourced from PubChem (CID 69239065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).