4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one

C16H15NO2S — CID 20833281

IUPAC4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one
SMILESCC(C)(N)c1c(O)ccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C16H15NO2S/c1-16(2,17)13-11(18)8-7-10-14(19)9-5-3-4-6-12(9)20-15(10)13/h3-8,18H,17H2,1-2H3
InChIKeyPQVOJCKJQXYTRW-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.31
Rot. Bonds1

About 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one

4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one (PubChem CID 20833281) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one.

Molecular Properties

Compound Name4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one
PubChem CID20833281
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one
SMILESCC(C)(N)c1c(O)ccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C16H15NO2S/c1-16(2,17)13-11(18)8-7-10-14(19)9-5-3-4-6-12(9)20-15(10)13/h3-8,18H,17H2,1-2H3
InChIKeyPQVOJCKJQXYTRW-UHFFFAOYSA-N
XLogP3.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
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-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one?
The IUPAC name of 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one (CID 20833281) is 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one.
What is the SMILES notation for 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one?
The canonical SMILES for 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one is CC(C)(N)c1c(O)ccc2c(=O)c3ccccc3sc12.
What is the InChIKey of 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one?
The InChIKey is PQVOJCKJQXYTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-16(2,17)13-11(18)8-7-10-14(19)9-5-3-4-6-12(9)20-15(10)13/h3-8,18H,17H2,1-2H3.
What are the key properties of 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one?
4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one has a molecular weight of 285.37 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one is sourced from PubChem (CID 20833281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).