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

C18H20ClNO2S — CID 3088659

IUPAC4-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride
SMILESCNCCCCOc1cccc2c(=O)c3ccccc3sc12.Cl
InChIInChI=1S/C18H19NO2S.ClH/c1-19-11-4-5-12-21-15-9-6-8-14-17(20)13-7-2-3-10-16(13)22-18(14)15;/h2-3,6-10,19H,4-5,11-12H2,1H3;1H
InChIKeyLYHFVNXRZAYASX-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.21
Rot. Bonds6

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

4-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride (PubChem CID 3088659) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 4-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name4-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride
PubChem CID3088659
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name4-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride
SMILESCNCCCCOc1cccc2c(=O)c3ccccc3sc12.Cl
InChIInChI=1S/C18H19NO2S.ClH/c1-19-11-4-5-12-21-15-9-6-8-14-17(20)13-7-2-3-10-16(13)22-18(14)15;/h2-3,6-10,19H,4-5,11-12H2,1H3;1H
InChIKeyLYHFVNXRZAYASX-UHFFFAOYSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.21
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-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride?
The IUPAC name of 4-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride (CID 3088659) is 4-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride.
What is the SMILES notation for 4-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride?
The canonical SMILES for 4-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride is CNCCCCOc1cccc2c(=O)c3ccccc3sc12.Cl.
What is the InChIKey of 4-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride?
The InChIKey is LYHFVNXRZAYASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S.ClH/c1-19-11-4-5-12-21-15-9-6-8-14-17(20)13-7-2-3-10-16(13)22-18(14)15;/h2-3,6-10,19H,4-5,11-12H2,1H3;1H.
What are the key properties of 4-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride?
4-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride has a molecular weight of 349.88 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)butoxy]thioxanthen-9-one;hydrochloride is sourced from PubChem (CID 3088659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).