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

C17H18ClNO2S — CID 3088656

IUPAC4-[3-(methylamino)propoxy]thioxanthen-9-one;hydrochloride
SMILESCNCCCOc1cccc2c(=O)c3ccccc3sc12.Cl
InChIInChI=1S/C17H17NO2S.ClH/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;1H
InChIKeyLMEFXIVQRQFJNP-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.82
Rot. Bonds5

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

4-[3-(methylamino)propoxy]thioxanthen-9-one;hydrochloride (PubChem CID 3088656) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is 4-[3-(methylamino)propoxy]thioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(methylamino)propoxy]thioxanthen-9-one;hydrochloride
PubChem CID3088656
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC Name4-[3-(methylamino)propoxy]thioxanthen-9-one;hydrochloride
SMILESCNCCCOc1cccc2c(=O)c3ccccc3sc12.Cl
InChIInChI=1S/C17H17NO2S.ClH/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;1H
InChIKeyLMEFXIVQRQFJNP-UHFFFAOYSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)propoxy]thioxanthen-9-one;hydrochloride?
The IUPAC name of 4-[3-(methylamino)propoxy]thioxanthen-9-one;hydrochloride (CID 3088656) is 4-[3-(methylamino)propoxy]thioxanthen-9-one;hydrochloride.
What is the SMILES notation for 4-[3-(methylamino)propoxy]thioxanthen-9-one;hydrochloride?
The canonical SMILES for 4-[3-(methylamino)propoxy]thioxanthen-9-one;hydrochloride is CNCCCOc1cccc2c(=O)c3ccccc3sc12.Cl.
What is the InChIKey of 4-[3-(methylamino)propoxy]thioxanthen-9-one;hydrochloride?
The InChIKey is LMEFXIVQRQFJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S.ClH/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;1H.
What are the key properties of 4-[3-(methylamino)propoxy]thioxanthen-9-one;hydrochloride?
4-[3-(methylamino)propoxy]thioxanthen-9-one;hydrochloride has a molecular weight of 335.86 g/mol, XLogP of 3.82, 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;hydrochloride is sourced from PubChem (CID 3088656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).