tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate

C14H26INO5S — CID 142365391

IUPACtert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCCOCCCOSI)C1
InChIInChI=1S/C14H26INO5S/c1-14(2,3)21-13(17)16-10-12(11-16)19-8-4-6-18-7-5-9-20-22-15/h12H,4-11H2,1-3H3
InChIKeyPINPDGGIRHJZFZ-UHFFFAOYSA-N
MW447.34 g/mol
LogP3.43
Rot. Bonds10

About tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate

tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate (PubChem CID 142365391) has the molecular formula C14H26INO5S and a molecular weight of 447.34 g/mol. Its IUPAC name is tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate
PubChem CID142365391
Molecular FormulaC14H26INO5S
Molecular Weight447.34 g/mol
Exact Mass447.06
IUPAC Nametert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCCOCCCOSI)C1
InChIInChI=1S/C14H26INO5S/c1-14(2,3)21-13(17)16-10-12(11-16)19-8-4-6-18-7-5-9-20-22-15/h12H,4-11H2,1-3H3
InChIKeyPINPDGGIRHJZFZ-UHFFFAOYSA-N
XLogP3.43
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-iodosulfanyloxyethoxy)azetidine-1-carboxylate
CID 144780021
tert-butyl 3-[5-(5-hydroxypentoxy)pentoxy]azetidine-1-carboxylate
CID 134489072
tert-butyl 3-(2-cyanoethoxy)azetidine-1-carboxylate
CID 170627049
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
CID 146427934
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 155783169
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl (3S)-3-(iodomethoxy)pyrrolidine-1-carboxylate
CID 143226936
tert-butyl 3-[[1-(bromomethyl)cyclopropyl]methoxy]azetidine-1-carboxylate
CID 155675607
tert-butyl 3-(2-aminoethoxy)piperidine-1-carboxylate
CID 66563853
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate (CID 142365391) is tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCCCOCCCOSI)C1.
What is the InChIKey of tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate?
The InChIKey is PINPDGGIRHJZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26INO5S/c1-14(2,3)21-13(17)16-10-12(11-16)19-8-4-6-18-7-5-9-20-22-15/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate?
tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate has a molecular weight of 447.34 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(3-iodosulfanyloxypropoxy)propoxy]azetidine-1-carboxylate is sourced from PubChem (CID 142365391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).