3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one

C19H19NO2S — CID 5493093

IUPAC3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(CN3CCCCC3)c(O)ccc12
InChIInChI=1S/C19H19NO2S/c21-16-9-8-14-18(22)13-6-2-3-7-17(13)23-19(14)15(16)12-20-10-4-1-5-11-20/h2-3,6-9,21H,1,4-5,10-12H2
InChIKeyBSWNJDWETQGEFN-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.11
Rot. Bonds2

About 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one

3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one (PubChem CID 5493093) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one.

Molecular Properties

Compound Name3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one
PubChem CID5493093
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(CN3CCCCC3)c(O)ccc12
InChIInChI=1S/C19H19NO2S/c21-16-9-8-14-18(22)13-6-2-3-7-17(13)23-19(14)15(16)12-20-10-4-1-5-11-20/h2-3,6-9,21H,1,4-5,10-12H2
InChIKeyBSWNJDWETQGEFN-UHFFFAOYSA-N
XLogP4.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.11
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 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one?
The IUPAC name of 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one (CID 5493093) is 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one.
What is the SMILES notation for 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one?
The canonical SMILES for 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one is O=c1c2ccccc2sc2c(CN3CCCCC3)c(O)ccc12.
What is the InChIKey of 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one?
The InChIKey is BSWNJDWETQGEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c21-16-9-8-14-18(22)13-6-2-3-7-17(13)23-19(14)15(16)12-20-10-4-1-5-11-20/h2-3,6-9,21H,1,4-5,10-12H2.
What are the key properties of 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one?
3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one has a molecular weight of 325.43 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one is sourced from PubChem (CID 5493093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).