3,4-dimethylthioxanthen-9-one

C15H12OS — CID 13113961

IUPAC3,4-dimethylthioxanthen-9-one
SMILESCc1ccc2c(=O)c3ccccc3sc2c1C
InChIInChI=1S/C15H12OS/c1-9-7-8-12-14(16)11-5-3-4-6-13(11)17-15(12)10(9)2/h3-8H,1-2H3
InChIKeyYBMPMADBYZUTHS-UHFFFAOYSA-N
MW240.33 g/mol
LogP4.03
Rot. Bonds

About 3,4-dimethylthioxanthen-9-one

3,4-dimethylthioxanthen-9-one (PubChem CID 13113961) has the molecular formula C15H12OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 3,4-dimethylthioxanthen-9-one.

Molecular Properties

Compound Name3,4-dimethylthioxanthen-9-one
PubChem CID13113961
Molecular FormulaC15H12OS
Molecular Weight240.33 g/mol
Exact Mass240.06
IUPAC Name3,4-dimethylthioxanthen-9-one
SMILESCc1ccc2c(=O)c3ccccc3sc2c1C
InChIInChI=1S/C15H12OS/c1-9-7-8-12-14(16)11-5-3-4-6-13(11)17-15(12)10(9)2/h3-8H,1-2H3
InChIKeyYBMPMADBYZUTHS-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 54.03
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

3,4-dihydroxythioxanthen-9-one
CID 146302213
2-iodo-4-methylthioxanthen-9-one
CID 145386741
4-fluorothioxanthen-9-one
CID 54319807
4-aminothioxanthen-9-one
CID 14929523
(3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium
CID 91587547
2,3,4-trimethyldibenzothiophene
CID 15818020
1,3,4-trichloro-2-methylthioxanthen-9-one
CID 151134507
4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride
CID 20833280
9-oxothioxanthene-4-sulfinic acid
CID 66606857
9-oxothioxanthene-4-carbonitrile
CID 10657513
4-(dichloromethyl)thioxanthen-9-one
CID 68549229
4,5-dimethylthioxanthen-9-one
CID 10800095

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylthioxanthen-9-one?
The IUPAC name of 3,4-dimethylthioxanthen-9-one (CID 13113961) is 3,4-dimethylthioxanthen-9-one.
What is the SMILES notation for 3,4-dimethylthioxanthen-9-one?
The canonical SMILES for 3,4-dimethylthioxanthen-9-one is Cc1ccc2c(=O)c3ccccc3sc2c1C.
What is the InChIKey of 3,4-dimethylthioxanthen-9-one?
The InChIKey is YBMPMADBYZUTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12OS/c1-9-7-8-12-14(16)11-5-3-4-6-13(11)17-15(12)10(9)2/h3-8H,1-2H3.
What are the key properties of 3,4-dimethylthioxanthen-9-one?
3,4-dimethylthioxanthen-9-one has a molecular weight of 240.33 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylthioxanthen-9-one is sourced from PubChem (CID 13113961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).