tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate

C14H18BrNO2S — CID 175385818

IUPACtert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(Br)cc2)C1S
InChIInChI=1S/C14H18BrNO2S/c1-14(2,3)18-13(17)16-8-11(12(16)19)9-4-6-10(15)7-5-9/h4-7,11-12,19H,8H2,1-3H3
InChIKeyXIKVNFYDDMEOBR-UHFFFAOYSA-N
MW344.27 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate

tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate (PubChem CID 175385818) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate
PubChem CID175385818
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Nametert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(Br)cc2)C1S
InChIInChI=1S/C14H18BrNO2S/c1-14(2,3)18-13(17)16-8-11(12(16)19)9-4-6-10(15)7-5-9/h4-7,11-12,19H,8H2,1-3H3
InChIKeyXIKVNFYDDMEOBR-UHFFFAOYSA-N
XLogP4.04
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate (CID 175385818) is tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(Br)cc2)C1S.
What is the InChIKey of tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate?
The InChIKey is XIKVNFYDDMEOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-14(2,3)18-13(17)16-8-11(12(16)19)9-4-6-10(15)7-5-9/h4-7,11-12,19H,8H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate?
tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate has a molecular weight of 344.27 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate is sourced from PubChem (CID 175385818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).