1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one

C18H18ClNO3S — CID 10067305

IUPAC1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one
SMILESCN(CCCl)CCOc1ccc(O)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C18H18ClNO3S/c1-20(9-8-19)10-11-23-14-7-6-13(21)18-16(14)17(22)12-4-2-3-5-15(12)24-18/h2-7,21H,8-11H2,1H3
InChIKeyQWHAFJMIBZUMBU-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.67
Rot. Bonds6

About 1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one

1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one (PubChem CID 10067305) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one.

Molecular Properties

Compound Name1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one
PubChem CID10067305
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one
SMILESCN(CCCl)CCOc1ccc(O)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C18H18ClNO3S/c1-20(9-8-19)10-11-23-14-7-6-13(21)18-16(14)17(22)12-4-2-3-5-15(12)24-18/h2-7,21H,8-11H2,1H3
InChIKeyQWHAFJMIBZUMBU-UHFFFAOYSA-N
XLogP3.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one?
The IUPAC name of 1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one (CID 10067305) is 1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one.
What is the SMILES notation for 1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one?
The canonical SMILES for 1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one is CN(CCCl)CCOc1ccc(O)c2sc3ccccc3c(=O)c12.
What is the InChIKey of 1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one?
The InChIKey is QWHAFJMIBZUMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-20(9-8-19)10-11-23-14-7-6-13(21)18-16(14)17(22)12-4-2-3-5-15(12)24-18/h2-7,21H,8-11H2,1H3.
What are the key properties of 1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one?
1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one has a molecular weight of 363.87 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-chloroethyl(methyl)amino]ethoxy]-4-hydroxythioxanthen-9-one is sourced from PubChem (CID 10067305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).