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

C17H17NO2S — CID 21127780

IUPAC4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one
SMILESCOc1ccc2c(=O)c3ccccc3sc2c1C(C)(C)N
InChIInChI=1S/C17H17NO2S/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
InChIKeyWYOLOGDHHSVHKS-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.62
Rot. Bonds2

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

4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one (PubChem CID 21127780) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one.

Molecular Properties

Compound Name4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one
PubChem CID21127780
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one
SMILESCOc1ccc2c(=O)c3ccccc3sc2c1C(C)(C)N
InChIInChI=1S/C17H17NO2S/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
InChIKeyWYOLOGDHHSVHKS-UHFFFAOYSA-N
XLogP3.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.62
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?
The IUPAC name of 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one (CID 21127780) is 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one.
What is the SMILES notation for 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one?
The canonical SMILES for 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one is COc1ccc2c(=O)c3ccccc3sc2c1C(C)(C)N.
What is the InChIKey of 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one?
The InChIKey is WYOLOGDHHSVHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/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.
What are the key properties of 4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one?
4-(2-aminopropan-2-yl)-3-methoxythioxanthen-9-one has a molecular weight of 299.40 g/mol, XLogP of 3.62, 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 is sourced from PubChem (CID 21127780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).