1,3-dimethoxy-2-methylthioxanthen-9-one

C16H14O3S — CID 175537733

IUPAC1,3-dimethoxy-2-methylthioxanthen-9-one
SMILESCOc1cc2sc3ccccc3c(=O)c2c(OC)c1C
InChIInChI=1S/C16H14O3S/c1-9-11(18-2)8-13-14(16(9)19-3)15(17)10-6-4-5-7-12(10)20-13/h4-8H,1-3H3
InChIKeyWLCFUEQPBRSFOZ-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.74
Rot. Bonds2

About 1,3-dimethoxy-2-methylthioxanthen-9-one

1,3-dimethoxy-2-methylthioxanthen-9-one (PubChem CID 175537733) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1,3-dimethoxy-2-methylthioxanthen-9-one.

Molecular Properties

Compound Name1,3-dimethoxy-2-methylthioxanthen-9-one
PubChem CID175537733
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name1,3-dimethoxy-2-methylthioxanthen-9-one
SMILESCOc1cc2sc3ccccc3c(=O)c2c(OC)c1C
InChIInChI=1S/C16H14O3S/c1-9-11(18-2)8-13-14(16(9)19-3)15(17)10-6-4-5-7-12(10)20-13/h4-8H,1-3H3
InChIKeyWLCFUEQPBRSFOZ-UHFFFAOYSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,3-dimethoxy-2-methylthioxanthen-9-one?
The IUPAC name of 1,3-dimethoxy-2-methylthioxanthen-9-one (CID 175537733) is 1,3-dimethoxy-2-methylthioxanthen-9-one.
What is the SMILES notation for 1,3-dimethoxy-2-methylthioxanthen-9-one?
The canonical SMILES for 1,3-dimethoxy-2-methylthioxanthen-9-one is COc1cc2sc3ccccc3c(=O)c2c(OC)c1C.
What is the InChIKey of 1,3-dimethoxy-2-methylthioxanthen-9-one?
The InChIKey is WLCFUEQPBRSFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c1-9-11(18-2)8-13-14(16(9)19-3)15(17)10-6-4-5-7-12(10)20-13/h4-8H,1-3H3.
What are the key properties of 1,3-dimethoxy-2-methylthioxanthen-9-one?
1,3-dimethoxy-2-methylthioxanthen-9-one has a molecular weight of 286.35 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-2-methylthioxanthen-9-one is sourced from PubChem (CID 175537733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).