4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one

C18H19NO2S — CID 5493091

IUPAC4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one
SMILESCCN(CC)Cc1c(O)ccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C18H19NO2S/c1-3-19(4-2)11-14-15(20)10-9-13-17(21)12-7-5-6-8-16(12)22-18(13)14/h5-10,20H,3-4,11H2,1-2H3
InChIKeyFJGZLXKFMHVZTN-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.96
Rot. Bonds4

About 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one

4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one (PubChem CID 5493091) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one.

Molecular Properties

Compound Name4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one
PubChem CID5493091
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one
SMILESCCN(CC)Cc1c(O)ccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C18H19NO2S/c1-3-19(4-2)11-14-15(20)10-9-13-17(21)12-7-5-6-8-16(12)22-18(13)14/h5-10,20H,3-4,11H2,1-2H3
InChIKeyFJGZLXKFMHVZTN-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one?
The IUPAC name of 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one (CID 5493091) is 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one.
What is the SMILES notation for 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one?
The canonical SMILES for 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one is CCN(CC)Cc1c(O)ccc2c(=O)c3ccccc3sc12.
What is the InChIKey of 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one?
The InChIKey is FJGZLXKFMHVZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-3-19(4-2)11-14-15(20)10-9-13-17(21)12-7-5-6-8-16(12)22-18(13)14/h5-10,20H,3-4,11H2,1-2H3.
What are the key properties of 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one?
4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one has a molecular weight of 313.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one is sourced from PubChem (CID 5493091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).