[1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium

C17H29Cl3NO4S3Si+ — CID 172743037

IUPAC[1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium
SMILESCCCCN1C(=O)C(C(C)OC(=O)OCC(Cl)(Cl)Cl)([SiH](C)C)C1[S+](CC)C(=S)S
InChIInChI=1S/C17H28Cl3NO4S3Si/c1-6-8-9-21-12(22)17(29(4)5,13(21)28(7-2)15(26)27)11(3)25-14(23)24-10-16(18,19)20/h11,13,29H,6-10H2,1-5H3/p+1
InChIKeyJITRCNXEOWYYQT-UHFFFAOYSA-O
MW542.07 g/mol
LogP4.95
Rot. Bonds9

About [1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium

[1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium (PubChem CID 172743037) has the molecular formula C17H29Cl3NO4S3Si+ and a molecular weight of 542.07 g/mol. Its IUPAC name is [1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium.

Molecular Properties

Compound Name[1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium
PubChem CID172743037
Molecular FormulaC17H29Cl3NO4S3Si+
Molecular Weight542.07 g/mol
Exact Mass540.01
IUPAC Name[1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium
SMILESCCCCN1C(=O)C(C(C)OC(=O)OCC(Cl)(Cl)Cl)([SiH](C)C)C1[S+](CC)C(=S)S
InChIInChI=1S/C17H28Cl3NO4S3Si/c1-6-8-9-21-12(22)17(29(4)5,13(21)28(7-2)15(26)27)11(3)25-14(23)24-10-16(18,19)20/h11,13,29H,6-10H2,1-5H3/p+1
InChIKeyJITRCNXEOWYYQT-UHFFFAOYSA-O
XLogP4.95
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.07
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium?
The IUPAC name of [1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium (CID 172743037) is [1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium.
What is the SMILES notation for [1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium?
The canonical SMILES for [1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium is CCCCN1C(=O)C(C(C)OC(=O)OCC(Cl)(Cl)Cl)([SiH](C)C)C1[S+](CC)C(=S)S.
What is the InChIKey of [1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium?
The InChIKey is JITRCNXEOWYYQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H28Cl3NO4S3Si/c1-6-8-9-21-12(22)17(29(4)5,13(21)28(7-2)15(26)27)11(3)25-14(23)24-10-16(18,19)20/h11,13,29H,6-10H2,1-5H3/p+1.
What are the key properties of [1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium?
[1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium has a molecular weight of 542.07 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-3-dimethylsilyl-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]-dithiocarboxy-ethylsulfanium is sourced from PubChem (CID 172743037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).