4-(dichloromethyl)thioxanthen-9-one

C14H8Cl2OS — CID 68549229

IUPAC4-(dichloromethyl)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(C(Cl)Cl)cccc12
InChIInChI=1S/C14H8Cl2OS/c15-14(16)10-6-3-5-9-12(17)8-4-1-2-7-11(8)18-13(9)10/h1-7,14H
InChIKeyOLSSGLZBUQMOKY-UHFFFAOYSA-N
MW295.19 g/mol
LogP4.89
Rot. Bonds1

About 4-(dichloromethyl)thioxanthen-9-one

4-(dichloromethyl)thioxanthen-9-one (PubChem CID 68549229) has the molecular formula C14H8Cl2OS and a molecular weight of 295.19 g/mol. Its IUPAC name is 4-(dichloromethyl)thioxanthen-9-one.

Molecular Properties

Compound Name4-(dichloromethyl)thioxanthen-9-one
PubChem CID68549229
Molecular FormulaC14H8Cl2OS
Molecular Weight295.19 g/mol
Exact Mass293.97
IUPAC Name4-(dichloromethyl)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(C(Cl)Cl)cccc12
InChIInChI=1S/C14H8Cl2OS/c15-14(16)10-6-3-5-9-12(17)8-4-1-2-7-11(8)18-13(9)10/h1-7,14H
InChIKeyOLSSGLZBUQMOKY-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluorothioxanthen-9-one
CID 54319807
4-aminothioxanthen-9-one
CID 14929523
9-oxothioxanthene-4-sulfinic acid
CID 66606857
9-oxothioxanthene-4-carbonitrile
CID 10657513
3,4-dihydroxythioxanthen-9-one
CID 146302213
3,4-dimethylthioxanthen-9-one
CID 13113961
2,4-bis(1-bromoethyl)thioxanthen-9-one
CID 118103146
4-butan-2-yldibenzothiophene
CID 59503099
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
4-chloro-3-(4-chlorophenyl)sulfanylthioxanthen-9-one
CID 56952231
4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one
CID 21127782
aniline;thioxanthen-9-one
CID 157172339

Frequently Asked Questions

What is the IUPAC name of 4-(dichloromethyl)thioxanthen-9-one?
The IUPAC name of 4-(dichloromethyl)thioxanthen-9-one (CID 68549229) is 4-(dichloromethyl)thioxanthen-9-one.
What is the SMILES notation for 4-(dichloromethyl)thioxanthen-9-one?
The canonical SMILES for 4-(dichloromethyl)thioxanthen-9-one is O=c1c2ccccc2sc2c(C(Cl)Cl)cccc12.
What is the InChIKey of 4-(dichloromethyl)thioxanthen-9-one?
The InChIKey is OLSSGLZBUQMOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2OS/c15-14(16)10-6-3-5-9-12(17)8-4-1-2-7-11(8)18-13(9)10/h1-7,14H.
What are the key properties of 4-(dichloromethyl)thioxanthen-9-one?
4-(dichloromethyl)thioxanthen-9-one has a molecular weight of 295.19 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dichloromethyl)thioxanthen-9-one is sourced from PubChem (CID 68549229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).