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

C18H20ClNO2S — CID 5493090

IUPAC4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one;hydrochloride
SMILESCCN(CC)Cc1c(O)ccc2c(=O)c3ccccc3sc12.Cl
InChIInChI=1S/C18H19NO2S.ClH/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;1H
InChIKeyRUTRUXDJRRJNFG-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.38
Rot. Bonds4

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

4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one;hydrochloride (PubChem CID 5493090) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one;hydrochloride
PubChem CID5493090
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one;hydrochloride
SMILESCCN(CC)Cc1c(O)ccc2c(=O)c3ccccc3sc12.Cl
InChIInChI=1S/C18H19NO2S.ClH/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;1H
InChIKeyRUTRUXDJRRJNFG-UHFFFAOYSA-N
XLogP4.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.38
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;hydrochloride?
The IUPAC name of 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one;hydrochloride (CID 5493090) is 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one;hydrochloride.
What is the SMILES notation for 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one;hydrochloride?
The canonical SMILES for 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one;hydrochloride is CCN(CC)Cc1c(O)ccc2c(=O)c3ccccc3sc12.Cl.
What is the InChIKey of 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one;hydrochloride?
The InChIKey is RUTRUXDJRRJNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S.ClH/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;1H.
What are the key properties of 4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one;hydrochloride?
4-(diethylaminomethyl)-3-hydroxythioxanthen-9-one;hydrochloride has a molecular weight of 349.88 g/mol, XLogP of 4.38, 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;hydrochloride is sourced from PubChem (CID 5493090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).