1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one

C19H21NO5S — CID 20743564

IUPAC1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(O)ccc(OCCN(CCO)CCO)c12
InChIInChI=1S/C19H21NO5S/c21-10-7-20(8-11-22)9-12-25-15-6-5-14(23)19-17(15)18(24)13-3-1-2-4-16(13)26-19/h1-6,21-23H,7-12H2
InChIKeyTVQXCUOSLXMJNG-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.79
Rot. Bonds8

About 1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one

1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one (PubChem CID 20743564) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one.

Molecular Properties

Compound Name1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one
PubChem CID20743564
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(O)ccc(OCCN(CCO)CCO)c12
InChIInChI=1S/C19H21NO5S/c21-10-7-20(8-11-22)9-12-25-15-6-5-14(23)19-17(15)18(24)13-3-1-2-4-16(13)26-19/h1-6,21-23H,7-12H2
InChIKeyTVQXCUOSLXMJNG-UHFFFAOYSA-N
XLogP1.79
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one?
The IUPAC name of 1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one (CID 20743564) is 1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one.
What is the SMILES notation for 1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one?
The canonical SMILES for 1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one is O=c1c2ccccc2sc2c(O)ccc(OCCN(CCO)CCO)c12.
What is the InChIKey of 1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one?
The InChIKey is TVQXCUOSLXMJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c21-10-7-20(8-11-22)9-12-25-15-6-5-14(23)19-17(15)18(24)13-3-1-2-4-16(13)26-19/h1-6,21-23H,7-12H2.
What are the key properties of 1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one?
1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one has a molecular weight of 375.45 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-hydroxyethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one is sourced from PubChem (CID 20743564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).