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

C16H15NO2S — CID 5493089

IUPAC4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one
SMILESCN(C)Cc1c(O)ccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C16H15NO2S/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
InChIKeyBHRDRMASMRMTKZ-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.18
Rot. Bonds2

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

4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one (PubChem CID 5493089) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one
PubChem CID5493089
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one
SMILESCN(C)Cc1c(O)ccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C16H15NO2S/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
InChIKeyBHRDRMASMRMTKZ-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.18
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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Related Compounds

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-hydroxy-4-(dimethylaminomethyl)-, hydrochloride
CID 5493088
9-Thioxanthenone, 3-hydroxy-4-(diethylaminomethyl)-, hydrochloride
CID 5493090
9-Thioxanthenone, 3-hydroxy-4-piperidinomethyl-, hydrochloride
CID 5493092
9-Thioxanthen-9-one, 3-hydroxy-4-(morpholinomethyl)-, hydrochloride
CID 5493133
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride
CID 6519172
1-(3,5-Bis((dimethylamino)methyl)-4-hydroxyphenyl)-3-phenyl-2-propen-1-one hydrochloride
CID 6374691
1-(3,5-Bis((dimethylamino)methyl)-4-hydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one hydrochloride
CID 5782669
4-[(Dimethylamino)methyl]-3-methoxythioxanthen-9-one
CID 207247
4-(Diethylaminomethyl)-3-methoxythioxanthen-9-one
CID 207249

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one?
The IUPAC name of 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one (CID 5493089) is 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one.
What is the SMILES notation for 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one?
The canonical SMILES for 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one is CN(C)Cc1c(O)ccc2c(=O)c3ccccc3sc12.
What is the InChIKey of 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one?
The InChIKey is BHRDRMASMRMTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/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.
What are the key properties of 4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one?
4-[(dimethylamino)methyl]-3-hydroxythioxanthen-9-one has a molecular weight of 285.37 g/mol, XLogP of 3.18, 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 is sourced from PubChem (CID 5493089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).