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

C18H18ClNO3S — CID 5493133

IUPAC3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride
SMILESCl.O=c1c2ccccc2sc2c(CN3CCOCC3)c(O)ccc12
InChIInChI=1S/C18H17NO3S.ClH/c20-15-6-5-13-17(21)12-3-1-2-4-16(12)23-18(13)14(15)11-19-7-9-22-10-8-19;/h1-6,20H,7-11H2;1H
InChIKeyZIRHOVTUAMTGSZ-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.37
Rot. Bonds2

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

3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride (PubChem CID 5493133) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride
PubChem CID5493133
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride
SMILESCl.O=c1c2ccccc2sc2c(CN3CCOCC3)c(O)ccc12
InChIInChI=1S/C18H17NO3S.ClH/c20-15-6-5-13-17(21)12-3-1-2-4-16(12)23-18(13)14(15)11-19-7-9-22-10-8-19;/h1-6,20H,7-11H2;1H
InChIKeyZIRHOVTUAMTGSZ-UHFFFAOYSA-N
XLogP3.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(2E)-1-[4-Hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(thiophen-2-yl)prop-2-en-1-one
CID 44578714
(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 44578751
9-Thioxanthenone, 3-methoxy-4-(dimethylaminomethyl)-, hydrochloride
CID 207246
9-Thioxanthenone, 3-methoxy-4-(diethylaminomethyl)-, hydrochloride
CID 207248
9-Thioxanthenone, 3-methoxy-4-piperidinomethyl-, hydrochloride
CID 207250
9-Thioxanthenone, 3-methoxy-4-morpholinomethyl-, hydrochloride
CID 207260
9-Thioxanthenone, 3-hydroxy-4-(dimethylaminomethyl)-, hydrochloride
CID 5493088
9-Thioxanthenone, 3-hydroxy-4-(diethylaminomethyl)-, hydrochloride
CID 5493090
9-Thioxanthenone, 3-hydroxy-4-piperidinomethyl-, hydrochloride
CID 5493092
(E)-1-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one;hydrochloride
CID 6519175
(E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 44578715
(E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-en-1-one
CID 25156624

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride?
The IUPAC name of 3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride (CID 5493133) is 3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride.
What is the SMILES notation for 3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride?
The canonical SMILES for 3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride is Cl.O=c1c2ccccc2sc2c(CN3CCOCC3)c(O)ccc12.
What is the InChIKey of 3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride?
The InChIKey is ZIRHOVTUAMTGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S.ClH/c20-15-6-5-13-17(21)12-3-1-2-4-16(12)23-18(13)14(15)11-19-7-9-22-10-8-19;/h1-6,20H,7-11H2;1H.
What are the key properties of 3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride?
3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride has a molecular weight of 363.87 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(morpholin-4-ylmethyl)thioxanthen-9-one;hydrochloride is sourced from PubChem (CID 5493133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).