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

C19H19Cl2NO3S — CID 11961976

IUPAC1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(O)ccc(OCCN(CCCl)CCCl)c12
InChIInChI=1S/C19H19Cl2NO3S/c20-7-9-22(10-8-21)11-12-25-15-6-5-14(23)19-17(15)18(24)13-3-1-2-4-16(13)26-19/h1-6,23H,7-12H2
InChIKeyUNLZBDJPUQJPTB-UHFFFAOYSA-N
MW412.34 g/mol
LogP4.28
Rot. Bonds8

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

1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one (PubChem CID 11961976) has the molecular formula C19H19Cl2NO3S and a molecular weight of 412.34 g/mol. Its IUPAC name is 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one.

Molecular Properties

Compound Name1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one
PubChem CID11961976
Molecular FormulaC19H19Cl2NO3S
Molecular Weight412.34 g/mol
Exact Mass411.05
IUPAC Name1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one
SMILESO=c1c2ccccc2sc2c(O)ccc(OCCN(CCCl)CCCl)c12
InChIInChI=1S/C19H19Cl2NO3S/c20-7-9-22(10-8-21)11-12-25-15-6-5-14(23)19-17(15)18(24)13-3-1-2-4-16(13)26-19/h1-6,23H,7-12H2
InChIKeyUNLZBDJPUQJPTB-UHFFFAOYSA-N
XLogP4.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.28
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-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one?
The IUPAC name of 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one (CID 11961976) is 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one.
What is the SMILES notation for 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one?
The canonical SMILES for 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one is O=c1c2ccccc2sc2c(O)ccc(OCCN(CCCl)CCCl)c12.
What is the InChIKey of 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one?
The InChIKey is UNLZBDJPUQJPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3S/c20-7-9-22(10-8-21)11-12-25-15-6-5-14(23)19-17(15)18(24)13-3-1-2-4-16(13)26-19/h1-6,23H,7-12H2.
What are the key properties of 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one?
1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one has a molecular weight of 412.34 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-hydroxythioxanthen-9-one is sourced from PubChem (CID 11961976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).