1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one

C19H19NO2S — CID 154059040

IUPAC1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one
SMILESCc1cccc2sc3cc(CN4CCOCC4)ccc3c(=O)c12
InChIInChI=1S/C19H19NO2S/c1-13-3-2-4-16-18(13)19(21)15-6-5-14(11-17(15)23-16)12-20-7-9-22-10-8-20/h2-6,11H,7-10,12H2,1H3
InChIKeyPVUZDRLGUVWGLT-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.56
Rot. Bonds2

About 1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one

1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one (PubChem CID 154059040) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one.

Molecular Properties

Compound Name1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one
PubChem CID154059040
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one
SMILESCc1cccc2sc3cc(CN4CCOCC4)ccc3c(=O)c12
InChIInChI=1S/C19H19NO2S/c1-13-3-2-4-16-18(13)19(21)15-6-5-14(11-17(15)23-16)12-20-7-9-22-10-8-20/h2-6,11H,7-10,12H2,1H3
InChIKeyPVUZDRLGUVWGLT-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.56
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-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one?
The IUPAC name of 1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one (CID 154059040) is 1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one.
What is the SMILES notation for 1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one?
The canonical SMILES for 1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one is Cc1cccc2sc3cc(CN4CCOCC4)ccc3c(=O)c12.
What is the InChIKey of 1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one?
The InChIKey is PVUZDRLGUVWGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-13-3-2-4-16-18(13)19(21)15-6-5-14(11-17(15)23-16)12-20-7-9-22-10-8-20/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one?
1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one has a molecular weight of 325.43 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(morpholin-4-ylmethyl)thioxanthen-9-one is sourced from PubChem (CID 154059040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).