4-[3-(methylamino)propoxy]thioxanthen-9-one

C17H17NO2S — CID 541749

IUPAC4-[3-(methylamino)propoxy]thioxanthen-9-one
SMILESCNCCCOc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C17H17NO2S/c1-18-10-5-11-20-14-8-4-7-13-16(19)12-6-2-3-9-15(12)21-17(13)14/h2-4,6-9,18H,5,10-11H2,1H3
InChIKeyHUMGXVYPFQHHLZ-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.40
Rot. Bonds5

About 4-[3-(methylamino)propoxy]thioxanthen-9-one

4-[3-(methylamino)propoxy]thioxanthen-9-one (PubChem CID 541749) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-[3-(methylamino)propoxy]thioxanthen-9-one.

Molecular Properties

Compound Name4-[3-(methylamino)propoxy]thioxanthen-9-one
PubChem CID541749
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name4-[3-(methylamino)propoxy]thioxanthen-9-one
SMILESCNCCCOc1cccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C17H17NO2S/c1-18-10-5-11-20-14-8-4-7-13-16(19)12-6-2-3-9-15(12)21-17(13)14/h2-4,6-9,18H,5,10-11H2,1H3
InChIKeyHUMGXVYPFQHHLZ-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1,4-benzoxathiin-5-yl)-N-methylbutanamide
CID 10131203
6-[2-(1-piperidinyl)ethoxy]dibenzo[b,f]thiepin-10(11H)-one
CID 15945806
2,7-Bis-(2-amino-ethoxy)-thioxanthen-9-one
CID 11558995
Thioxanthen-9-one, 2-(2-(dimethylamino)ethoxy)-, hydrochloride
CID 208149
Thioxanthen-9-one, 2-(3-(dimethylamino)propoxy)-, hydrochloride, hydrate
CID 208151
Thioxanthen-9-one, 2-(2-(diethylamino)ethoxy)-, hydrochloride
CID 208184
9H-Thioxanthen-9-one, 4-(3-(methylamino)propoxy)-, hydrochloride
CID 3088656
9H-Thioxanthen-9-one, 4-(4-(methylamino)butoxy)-, hydrochloride
CID 3088659
2,7-Bis[2-(dimethylamino)ethoxy]thioxanthen-9-one
CID 57439592
US11028064, Example 48
CID 139462406
Dibenzo(b,f)thiepin-10(11H)-one, 6-(2-(dimethylamino)ethoxy)-, hydrochloride
CID 3079503
Dibenzo(b,f)thiepin-10(11H)-one, 6-(2-(1-piperidinyl)ethoxy)-, hydrochloride, hydrate (2:2:1)
CID 3079506

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)propoxy]thioxanthen-9-one?
The IUPAC name of 4-[3-(methylamino)propoxy]thioxanthen-9-one (CID 541749) is 4-[3-(methylamino)propoxy]thioxanthen-9-one.
What is the SMILES notation for 4-[3-(methylamino)propoxy]thioxanthen-9-one?
The canonical SMILES for 4-[3-(methylamino)propoxy]thioxanthen-9-one is CNCCCOc1cccc2c(=O)c3ccccc3sc12.
What is the InChIKey of 4-[3-(methylamino)propoxy]thioxanthen-9-one?
The InChIKey is HUMGXVYPFQHHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-18-10-5-11-20-14-8-4-7-13-16(19)12-6-2-3-9-15(12)21-17(13)14/h2-4,6-9,18H,5,10-11H2,1H3.
What are the key properties of 4-[3-(methylamino)propoxy]thioxanthen-9-one?
4-[3-(methylamino)propoxy]thioxanthen-9-one has a molecular weight of 299.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)propoxy]thioxanthen-9-one is sourced from PubChem (CID 541749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).