2,7-bis(2-aminoethoxy)thioxanthen-9-one

C17H18N2O3S — CID 11558995

IUPAC2,7-bis(2-aminoethoxy)thioxanthen-9-one
SMILESNCCOc1ccc2sc3ccc(OCCN)cc3c(=O)c2c1
InChIInChI=1S/C17H18N2O3S/c18-5-7-21-11-1-3-15-13(9-11)17(20)14-10-12(22-8-6-19)2-4-16(14)23-15/h1-4,9-10H,5-8,18-19H2
InChIKeyHMGFUDREZLTTEO-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.09
Rot. Bonds6

About 2,7-bis(2-aminoethoxy)thioxanthen-9-one

2,7-bis(2-aminoethoxy)thioxanthen-9-one (PubChem CID 11558995) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2,7-bis(2-aminoethoxy)thioxanthen-9-one.

Molecular Properties

Compound Name2,7-bis(2-aminoethoxy)thioxanthen-9-one
PubChem CID11558995
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2,7-bis(2-aminoethoxy)thioxanthen-9-one
SMILESNCCOc1ccc2sc3ccc(OCCN)cc3c(=O)c2c1
InChIInChI=1S/C17H18N2O3S/c18-5-7-21-11-1-3-15-13(9-11)17(20)14-10-12(22-8-6-19)2-4-16(14)23-15/h1-4,9-10H,5-8,18-19H2
InChIKeyHMGFUDREZLTTEO-UHFFFAOYSA-N
XLogP2.09
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxythioxanthone
CID 617984
4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-
CID 100772
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-methoxy-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 6449201
Thioxanthen-9-one, 2-(2-(dimethylamino)ethoxy)-, hydrochloride
CID 208149
Thioxanthen-9-one, 2-(3-(dimethylamino)propoxy)-, hydrochloride, hydrate
CID 208151
Thioxanthen-9-one, 2-(2-(diethylamino)ethoxy)-, hydrochloride
CID 208184
9H-Thioxanthen-9-one, 4-(3-(methylamino)propoxy)-, hydrochloride
CID 3088656
9H-Thioxanthen-9-one, 4-(4-(methylamino)butoxy)-, hydrochloride
CID 3088659
2,7-Bis[2-(dimethylamino)ethoxy]thioxanthen-9-one
CID 57439592
Dibenzo(b,f)thiepin-10(11H)-one, 6-(2-(dimethylamino)ethoxy)-, hydrochloride
CID 3079503
Dibenzo(b,f)thiepin-10(11H)-one, 6-(2-(methylamino)ethoxy)-, hydrochloride
CID 3079511
1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one
CID 1049240

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2-aminoethoxy)thioxanthen-9-one?
The IUPAC name of 2,7-bis(2-aminoethoxy)thioxanthen-9-one (CID 11558995) is 2,7-bis(2-aminoethoxy)thioxanthen-9-one.
What is the SMILES notation for 2,7-bis(2-aminoethoxy)thioxanthen-9-one?
The canonical SMILES for 2,7-bis(2-aminoethoxy)thioxanthen-9-one is NCCOc1ccc2sc3ccc(OCCN)cc3c(=O)c2c1.
What is the InChIKey of 2,7-bis(2-aminoethoxy)thioxanthen-9-one?
The InChIKey is HMGFUDREZLTTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c18-5-7-21-11-1-3-15-13(9-11)17(20)14-10-12(22-8-6-19)2-4-16(14)23-15/h1-4,9-10H,5-8,18-19H2.
What are the key properties of 2,7-bis(2-aminoethoxy)thioxanthen-9-one?
2,7-bis(2-aminoethoxy)thioxanthen-9-one has a molecular weight of 330.41 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2-aminoethoxy)thioxanthen-9-one is sourced from PubChem (CID 11558995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).