3-hydroxy-1-methylthioxanthen-9-one

C14H10O2S — CID 56688041

IUPAC3-hydroxy-1-methylthioxanthen-9-one
SMILESCc1cc(O)cc2sc3ccccc3c(=O)c12
InChIInChI=1S/C14H10O2S/c1-8-6-9(15)7-12-13(8)14(16)10-4-2-3-5-11(10)17-12/h2-7,15H,1H3
InChIKeyKMSDWCLCAMXAJH-UHFFFAOYSA-N
MW242.30 g/mol
LogP3.43
Rot. Bonds

About 3-hydroxy-1-methylthioxanthen-9-one

3-hydroxy-1-methylthioxanthen-9-one (PubChem CID 56688041) has the molecular formula C14H10O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-hydroxy-1-methylthioxanthen-9-one.

Molecular Properties

Compound Name3-hydroxy-1-methylthioxanthen-9-one
PubChem CID56688041
Molecular FormulaC14H10O2S
Molecular Weight242.30 g/mol
Exact Mass242.04
IUPAC Name3-hydroxy-1-methylthioxanthen-9-one
SMILESCc1cc(O)cc2sc3ccccc3c(=O)c12
InChIInChI=1S/C14H10O2S/c1-8-6-9(15)7-12-13(8)14(16)10-4-2-3-5-11(10)17-12/h2-7,15H,1H3
InChIKeyKMSDWCLCAMXAJH-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-hydroxy-1-methylthioxanthen-9-one?
The IUPAC name of 3-hydroxy-1-methylthioxanthen-9-one (CID 56688041) is 3-hydroxy-1-methylthioxanthen-9-one.
What is the SMILES notation for 3-hydroxy-1-methylthioxanthen-9-one?
The canonical SMILES for 3-hydroxy-1-methylthioxanthen-9-one is Cc1cc(O)cc2sc3ccccc3c(=O)c12.
What is the InChIKey of 3-hydroxy-1-methylthioxanthen-9-one?
The InChIKey is KMSDWCLCAMXAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2S/c1-8-6-9(15)7-12-13(8)14(16)10-4-2-3-5-11(10)17-12/h2-7,15H,1H3.
What are the key properties of 3-hydroxy-1-methylthioxanthen-9-one?
3-hydroxy-1-methylthioxanthen-9-one has a molecular weight of 242.30 g/mol, XLogP of 3.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methylthioxanthen-9-one is sourced from PubChem (CID 56688041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).