tert-butyl 3-sulfanylazetidine-1-carboxylate

C8H15NO2S — CID 58513580

IUPACtert-butyl 3-sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S)C1
InChIInChI=1S/C8H15NO2S/c1-8(2,3)11-7(10)9-4-6(12)5-9/h6,12H,4-5H2,1-3H3
InChIKeyGUZYDTTYVXLGCV-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.54
Rot. Bonds

About tert-butyl 3-sulfanylazetidine-1-carboxylate

tert-butyl 3-sulfanylazetidine-1-carboxylate (PubChem CID 58513580) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is tert-butyl 3-sulfanylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-sulfanylazetidine-1-carboxylate
PubChem CID58513580
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Nametert-butyl 3-sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(S)C1
InChIInChI=1S/C8H15NO2S/c1-8(2,3)11-7(10)9-4-6(12)5-9/h6,12H,4-5H2,1-3H3
InChIKeyGUZYDTTYVXLGCV-UHFFFAOYSA-N
XLogP1.54
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-sulfanylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-sulfanylazetidine-1-carboxylate (CID 58513580) is tert-butyl 3-sulfanylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-sulfanylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-sulfanylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(S)C1.
What is the InChIKey of tert-butyl 3-sulfanylazetidine-1-carboxylate?
The InChIKey is GUZYDTTYVXLGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-8(2,3)11-7(10)9-4-6(12)5-9/h6,12H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-sulfanylazetidine-1-carboxylate?
tert-butyl 3-sulfanylazetidine-1-carboxylate has a molecular weight of 189.28 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-sulfanylazetidine-1-carboxylate is sourced from PubChem (CID 58513580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).