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

C16H16ClNO2S — CID 20833280

IUPAC4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride
SMILESCC(C)(N)c1c(O)ccc2c(=O)c3ccccc3sc12.Cl
InChIInChI=1S/C16H15NO2S.ClH/c1-16(2,17)13-11(18)8-7-10-14(19)9-5-3-4-6-12(9)20-15(10)13;/h3-8,18H,17H2,1-2H3;1H
InChIKeyNIPWXCVHRATZKA-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.74
Rot. Bonds1

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

4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride (PubChem CID 20833280) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride
PubChem CID20833280
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride
SMILESCC(C)(N)c1c(O)ccc2c(=O)c3ccccc3sc12.Cl
InChIInChI=1S/C16H15NO2S.ClH/c1-16(2,17)13-11(18)8-7-10-14(19)9-5-3-4-6-12(9)20-15(10)13;/h3-8,18H,17H2,1-2H3;1H
InChIKeyNIPWXCVHRATZKA-UHFFFAOYSA-N
XLogP3.74
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.74
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride?
The IUPAC name of 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride (CID 20833280) is 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride.
What is the SMILES notation for 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride?
The canonical SMILES for 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride is CC(C)(N)c1c(O)ccc2c(=O)c3ccccc3sc12.Cl.
What is the InChIKey of 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride?
The InChIKey is NIPWXCVHRATZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S.ClH/c1-16(2,17)13-11(18)8-7-10-14(19)9-5-3-4-6-12(9)20-15(10)13;/h3-8,18H,17H2,1-2H3;1H.
What are the key properties of 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride?
4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride has a molecular weight of 321.83 g/mol, XLogP of 3.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride is sourced from PubChem (CID 20833280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).