1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one

C25H33Cl2NO3SSi — CID 11756635

IUPAC1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(OCCN(CCCl)CCCl)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C25H33Cl2NO3SSi/c1-25(2,3)33(4,5)31-20-11-10-19(30-17-16-28(14-12-26)15-13-27)22-23(29)18-8-6-7-9-21(18)32-24(20)22/h6-11H,12-17H2,1-5H3
InChIKeyNLKSZLRFYKZHPL-UHFFFAOYSA-N
MW526.60 g/mol
LogP6.96
Rot. Bonds10

About 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one

1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one (PubChem CID 11756635) has the molecular formula C25H33Cl2NO3SSi and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one.

Molecular Properties

Compound Name1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one
PubChem CID11756635
Molecular FormulaC25H33Cl2NO3SSi
Molecular Weight526.60 g/mol
Exact Mass525.13
IUPAC Name1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(OCCN(CCCl)CCCl)c2c(=O)c3ccccc3sc12
InChIInChI=1S/C25H33Cl2NO3SSi/c1-25(2,3)33(4,5)31-20-11-10-19(30-17-16-28(14-12-26)15-13-27)22-23(29)18-8-6-7-9-21(18)32-24(20)22/h6-11H,12-17H2,1-5H3
InChIKeyNLKSZLRFYKZHPL-UHFFFAOYSA-N
XLogP6.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.96
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-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one?
The IUPAC name of 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one (CID 11756635) is 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one.
What is the SMILES notation for 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one?
The canonical SMILES for 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one is CC(C)(C)[Si](C)(C)Oc1ccc(OCCN(CCCl)CCCl)c2c(=O)c3ccccc3sc12.
What is the InChIKey of 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one?
The InChIKey is NLKSZLRFYKZHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2NO3SSi/c1-25(2,3)33(4,5)31-20-11-10-19(30-17-16-28(14-12-26)15-13-27)22-23(29)18-8-6-7-9-21(18)32-24(20)22/h6-11H,12-17H2,1-5H3.
What are the key properties of 1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one?
1-[2-[bis(2-chloroethyl)amino]ethoxy]-4-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one has a molecular weight of 526.60 g/mol, XLogP of 6.96, 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-[tert-butyl(dimethyl)silyl]oxythioxanthen-9-one is sourced from PubChem (CID 11756635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).