4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride

C17H18ClNO2S — CID 21127779

IUPAC4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride
SMILESCOc1ccc2c(=O)c3ccccc3sc2c1C(C)(C)N.Cl
InChIInChI=1S/C17H17NO2S.ClH/c1-17(2,18)14-12(20-3)9-8-11-15(19)10-6-4-5-7-13(10)21-16(11)14;/h4-9H,18H2,1-3H3;1H
InChIKeyICSZRKAUHFZTFS-UHFFFAOYSA-N
MW335.86 g/mol
LogP4.04
Rot. Bonds2

About 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride

4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride (PubChem CID 21127779) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride
PubChem CID21127779
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC Name4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride
SMILESCOc1ccc2c(=O)c3ccccc3sc2c1C(C)(C)N.Cl
InChIInChI=1S/C17H17NO2S.ClH/c1-17(2,18)14-12(20-3)9-8-11-15(19)10-6-4-5-7-13(10)21-16(11)14;/h4-9H,18H2,1-3H3;1H
InChIKeyICSZRKAUHFZTFS-UHFFFAOYSA-N
XLogP4.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride?
The IUPAC name of 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride (CID 21127779) is 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride.
What is the SMILES notation for 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride?
The canonical SMILES for 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride is COc1ccc2c(=O)c3ccccc3sc2c1C(C)(C)N.Cl.
What is the InChIKey of 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride?
The InChIKey is ICSZRKAUHFZTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S.ClH/c1-17(2,18)14-12(20-3)9-8-11-15(19)10-6-4-5-7-13(10)21-16(11)14;/h4-9H,18H2,1-3H3;1H.
What are the key properties of 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride?
4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride has a molecular weight of 335.86 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one;hydrochloride is sourced from PubChem (CID 21127779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).