4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one

C19H21NO2S — CID 21127782

IUPAC4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one
SMILESCCC(N)(CC)c1c(OC)ccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C19H21NO2S/c1-4-19(20,5-2)16-14(22-3)11-10-13-17(21)12-8-6-7-9-15(12)23-18(13)16/h6-11H,4-5,20H2,1-3H3
InChIKeyXPJNODYYTCMLON-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.40
Rot. Bonds4

About 4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one

4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one (PubChem CID 21127782) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one.

Molecular Properties

Compound Name4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one
PubChem CID21127782
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one
SMILESCCC(N)(CC)c1c(OC)ccc2c(=O)c3ccccc3sc12
InChIInChI=1S/C19H21NO2S/c1-4-19(20,5-2)16-14(22-3)11-10-13-17(21)12-8-6-7-9-15(12)23-18(13)16/h6-11H,4-5,20H2,1-3H3
InChIKeyXPJNODYYTCMLON-UHFFFAOYSA-N
XLogP4.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.40
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-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one?
The IUPAC name of 4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one (CID 21127782) is 4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one.
What is the SMILES notation for 4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one?
The canonical SMILES for 4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one is CCC(N)(CC)c1c(OC)ccc2c(=O)c3ccccc3sc12.
What is the InChIKey of 4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one?
The InChIKey is XPJNODYYTCMLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-4-19(20,5-2)16-14(22-3)11-10-13-17(21)12-8-6-7-9-15(12)23-18(13)16/h6-11H,4-5,20H2,1-3H3.
What are the key properties of 4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one?
4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one has a molecular weight of 327.45 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopentan-3-yl)-3-methoxythioxanthen-9-one is sourced from PubChem (CID 21127782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).