4-methylthioxanthen-9-one

C14H10OS — CID 3021152

IUPAC4-methylthioxanthen-9-one
SMILESCc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C14H10OS/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/h2-8H,1H3
InChIKeyIXBNDVAWTMCRPT-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.72
Rot. Bonds

About 4-methylthioxanthen-9-one

4-methylthioxanthen-9-one (PubChem CID 3021152) has the molecular formula C14H10OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-methylthioxanthen-9-one.

Molecular Properties

Compound Name4-methylthioxanthen-9-one
PubChem CID3021152
Molecular FormulaC14H10OS
Molecular Weight226.30 g/mol
Exact Mass226.05
IUPAC Name4-methylthioxanthen-9-one
SMILESCc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C14H10OS/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/h2-8H,1H3
InChIKeyIXBNDVAWTMCRPT-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 4-methylthioxanthen-9-one?
The IUPAC name of 4-methylthioxanthen-9-one (CID 3021152) is 4-methylthioxanthen-9-one.
What is the SMILES notation for 4-methylthioxanthen-9-one?
The canonical SMILES for 4-methylthioxanthen-9-one is Cc1cccc2c(=O)c3ccccc3sc12.
What is the InChIKey of 4-methylthioxanthen-9-one?
The InChIKey is IXBNDVAWTMCRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10OS/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/h2-8H,1H3.
What are the key properties of 4-methylthioxanthen-9-one?
4-methylthioxanthen-9-one has a molecular weight of 226.30 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylthioxanthen-9-one is sourced from PubChem (CID 3021152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).