tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate

C10H18INO4S — CID 144780021

IUPACtert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCOSI)C1
InChIInChI=1S/C10H18INO4S/c1-10(2,3)16-9(13)12-6-8(7-12)14-4-5-15-17-11/h8H,4-7H2,1-3H3
InChIKeySVQHGXUKPDEETB-UHFFFAOYSA-N
MW375.23 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate

tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate (PubChem CID 144780021) has the molecular formula C10H18INO4S and a molecular weight of 375.23 g/mol. Its IUPAC name is tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate
PubChem CID144780021
Molecular FormulaC10H18INO4S
Molecular Weight375.23 g/mol
Exact Mass375.00
IUPAC Nametert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCOSI)C1
InChIInChI=1S/C10H18INO4S/c1-10(2,3)16-9(13)12-6-8(7-12)14-4-5-15-17-11/h8H,4-7H2,1-3H3
InChIKeySVQHGXUKPDEETB-UHFFFAOYSA-N
XLogP2.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate
CID 142365391
tert-butyl 3-(2-cyanoethoxy)azetidine-1-carboxylate
CID 170627049
tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate
CID 134489072
tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate
CID 155675607
tert-butyl 6-(2-iodooxysulfanyloxyethoxy)-2-azaspiro[3.3]heptane-2-carboxylate
CID 166118382
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-bromo-4-(2-methoxyethoxy)pyrrolidine-1-carboxylate
CID 114773115
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S)-3-(iodomethoxy)pyrrolidine-1-carboxylate
CID 143226936
tert-butyl 3-iodo-4-(3-methylbutoxy)pyrrolidine-1-carboxylate
CID 114772957

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate (CID 144780021) is tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCCOSI)C1.
What is the InChIKey of tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate?
The InChIKey is SVQHGXUKPDEETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18INO4S/c1-10(2,3)16-9(13)12-6-8(7-12)14-4-5-15-17-11/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate?
tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate has a molecular weight of 375.23 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate is sourced from PubChem (CID 144780021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).