2-iodo-4-methylthioxanthen-9-one

C14H9IOS — CID 145386741

IUPAC2-iodo-4-methylthioxanthen-9-one
SMILESCc1cc(I)cc2c(=O)c3ccccc3sc12
InChIInChI=1S/C14H9IOS/c1-8-6-9(15)7-11-13(16)10-4-2-3-5-12(10)17-14(8)11/h2-7H,1H3
InChIKeyGTJRXNXVWRNHLF-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.33
Rot. Bonds

About 2-iodo-4-methylthioxanthen-9-one

2-iodo-4-methylthioxanthen-9-one (PubChem CID 145386741) has the molecular formula C14H9IOS and a molecular weight of 352.20 g/mol. Its IUPAC name is 2-iodo-4-methylthioxanthen-9-one.

Molecular Properties

Compound Name2-iodo-4-methylthioxanthen-9-one
PubChem CID145386741
Molecular FormulaC14H9IOS
Molecular Weight352.20 g/mol
Exact Mass351.94
IUPAC Name2-iodo-4-methylthioxanthen-9-one
SMILESCc1cc(I)cc2c(=O)c3ccccc3sc12
InChIInChI=1S/C14H9IOS/c1-8-6-9(15)7-11-13(16)10-4-2-3-5-12(10)17-14(8)11/h2-7H,1H3
InChIKeyGTJRXNXVWRNHLF-UHFFFAOYSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethylthioxanthen-9-one
CID 13113961
(3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium
CID 91587547
2-methylthieno[2,3-b]thiochromen-4-one
CID 14920148
2-chloro-4-ethylthioxanthen-9-one
CID 71344920
2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane
CID 159137706
2,4-bis(1-bromoethyl)thioxanthen-9-one
CID 118103146
4-fluorothioxanthen-9-one
CID 54319807
4-aminothioxanthen-9-one
CID 14929523
2-hydroxy-3-(2,4,6-trimethylphenyl)thiochromen-4-one
CID 125486494
4,5-dimethylthioxanthen-9-one
CID 10800095
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
anthracene;2,4-diethylthioxanthen-9-one
CID 174943312

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methylthioxanthen-9-one?
The IUPAC name of 2-iodo-4-methylthioxanthen-9-one (CID 145386741) is 2-iodo-4-methylthioxanthen-9-one.
What is the SMILES notation for 2-iodo-4-methylthioxanthen-9-one?
The canonical SMILES for 2-iodo-4-methylthioxanthen-9-one is Cc1cc(I)cc2c(=O)c3ccccc3sc12.
What is the InChIKey of 2-iodo-4-methylthioxanthen-9-one?
The InChIKey is GTJRXNXVWRNHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IOS/c1-8-6-9(15)7-11-13(16)10-4-2-3-5-12(10)17-14(8)11/h2-7H,1H3.
What are the key properties of 2-iodo-4-methylthioxanthen-9-one?
2-iodo-4-methylthioxanthen-9-one has a molecular weight of 352.20 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methylthioxanthen-9-one is sourced from PubChem (CID 145386741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).