4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride

C16H16ClNO2S — CID 5493088

IUPAC4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride
SMILESCN(C)Cc1c(O)ccc2c(=O)c3ccccc3sc12.Cl
InChIInChI=1S/C16H15NO2S.ClH/c1-17(2)9-12-13(18)8-7-11-15(19)10-5-3-4-6-14(10)20-16(11)12;/h3-8,18H,9H2,1-2H3;1H
InChIKeyRKXWJOUXBWQPNF-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.60
Rot. Bonds2

About 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride

4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride (PubChem CID 5493088) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride
PubChem CID5493088
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride
SMILESCN(C)Cc1c(O)ccc2c(=O)c3ccccc3sc12.Cl
InChIInChI=1S/C16H15NO2S.ClH/c1-17(2)9-12-13(18)8-7-11-15(19)10-5-3-4-6-14(10)20-16(11)12;/h3-8,18H,9H2,1-2H3;1H
InChIKeyRKXWJOUXBWQPNF-UHFFFAOYSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.60
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-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride?
The IUPAC name of 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride (CID 5493088) is 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride.
What is the SMILES notation for 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride?
The canonical SMILES for 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride is CN(C)Cc1c(O)ccc2c(=O)c3ccccc3sc12.Cl.
What is the InChIKey of 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride?
The InChIKey is RKXWJOUXBWQPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S.ClH/c1-17(2)9-12-13(18)8-7-11-15(19)10-5-3-4-6-14(10)20-16(11)12;/h3-8,18H,9H2,1-2H3;1H.
What are the key properties of 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride?
4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride has a molecular weight of 321.83 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one;hydrochloride is sourced from PubChem (CID 5493088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).