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

C19H20ClNO2S — CID 5493092

IUPAC3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one;hydrochloride
SMILESCl.O=c1c2ccccc2sc2c(CN3CCCCC3)c(O)ccc12
InChIInChI=1S/C19H19NO2S.ClH/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;1H
InChIKeyVWALCWBFMOIMMU-UHFFFAOYSA-N
MW361.89 g/mol
LogP4.53
Rot. Bonds2

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

3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one;hydrochloride (PubChem CID 5493092) has the molecular formula C19H20ClNO2S and a molecular weight of 361.89 g/mol. Its IUPAC name is 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one;hydrochloride
PubChem CID5493092
Molecular FormulaC19H20ClNO2S
Molecular Weight361.89 g/mol
Exact Mass361.09
IUPAC Name3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one;hydrochloride
SMILESCl.O=c1c2ccccc2sc2c(CN3CCCCC3)c(O)ccc12
InChIInChI=1S/C19H19NO2S.ClH/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;1H
InChIKeyVWALCWBFMOIMMU-UHFFFAOYSA-N
XLogP4.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.89
LogP ≤ 54.53
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;hydrochloride?
The IUPAC name of 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one;hydrochloride (CID 5493092) is 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one;hydrochloride.
What is the SMILES notation for 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one;hydrochloride?
The canonical SMILES for 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one;hydrochloride is Cl.O=c1c2ccccc2sc2c(CN3CCCCC3)c(O)ccc12.
What is the InChIKey of 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one;hydrochloride?
The InChIKey is VWALCWBFMOIMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S.ClH/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;1H.
What are the key properties of 3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one;hydrochloride?
3-hydroxy-4-(piperidin-1-ylmethyl)thioxanthen-9-one;hydrochloride has a molecular weight of 361.89 g/mol, XLogP of 4.53, 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;hydrochloride is sourced from PubChem (CID 5493092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).