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

C22H27Cl2NO3SSi — CID 11961429

IUPAC1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one
SMILESC[Si](C)(C)Oc1ccc(OCCN(CCCl)CCCl)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C22H27Cl2NO3SSi/c1-30(2,3)28-18-9-8-17(27-15-14-25(12-10-23)13-11-24)20-21(26)16-6-4-5-7-19(16)29-22(18)20/h4-9H,10-15H2,1-3H3
InChIKeyGURRCBASOOTSEX-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.79
Rot. Bonds10

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

1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one (PubChem CID 11961429) has the molecular formula C22H27Cl2NO3SSi and a molecular weight of 484.52 g/mol. Its IUPAC name is 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one.

Molecular Properties

Compound Name1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one
PubChem CID11961429
Molecular FormulaC22H27Cl2NO3SSi
Molecular Weight484.52 g/mol
Exact Mass483.09
IUPAC Name1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one
SMILESC[Si](C)(C)Oc1ccc(OCCN(CCCl)CCCl)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C22H27Cl2NO3SSi/c1-30(2,3)28-18-9-8-17(27-15-14-25(12-10-23)13-11-24)20-21(26)16-6-4-5-7-19(16)29-22(18)20/h4-9H,10-15H2,1-3H3
InChIKeyGURRCBASOOTSEX-UHFFFAOYSA-N
XLogP5.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-trimethylsilyloxythioxanthen-9-one?
The IUPAC name of 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one (CID 11961429) is 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one.
What is the SMILES notation for 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one?
The canonical SMILES for 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one is C[Si](C)(C)Oc1ccc(OCCN(CCCl)CCCl)c2c(=O)c3ccccc3sc12.
What is the InChIKey of 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one?
The InChIKey is GURRCBASOOTSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2NO3SSi/c1-30(2,3)28-18-9-8-17(27-15-14-25(12-10-23)13-11-24)20-21(26)16-6-4-5-7-19(16)29-22(18)20/h4-9H,10-15H2,1-3H3.
What are the key properties of 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one?
1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-trimethylsilyloxythioxanthen-9-one has a molecular weight of 484.52 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 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-trimethylsilyloxythioxanthen-9-one is sourced from PubChem (CID 11961429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).