CAS
959245-38-6 Purity
96%
959245-38-6 Purity
96%
![1-Piperazinecarboxylicacid,4-[3-[[(ethoxycarbonyl)methylamino]carbonyl]-4-nitrophenyl]-,1,1-dimethylethyl ester](https://resource.alfa-chemistry.com/structure/959246-47-0.gif)
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1-Boc-3-(3-bromo-phenylsulfanyl)-azetidine
CAS
959245-73-9
Catalog Number
ACM959245739
Category
Other Products
Molecular Weight
344.26722
Molecular Formula
C14H18BrNO2S
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Specification
Synonyms
1-Boc-3-(3-Bromo-phenylsulfanyl)-azetidine
What is the molecular formula of the compound?
The molecular formula of the compound is C14H18BrNO2S.
What is the molecular weight of the compound?
The molecular weight of the compound is 344.27 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is tert-butyl 3-(3-bromophenyl)sulfanylazetidine-1-carboxylate.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C14H18BrNO2S/c1-14(2,3)18-13(17)16-8-12(9-16)19-11-6-4-5-10(15)7-11/h4-7,12H,8-9H2,1-3H3.
What is the InChIKey of the compound?
The InChIKey of the compound is XPQDPMFUBASWFD-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES of the compound is CC(C)(C)OC(=O)N1CC(C1)SC2=CC(=CC=C2)Br.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 3.8.
How many hydrogen bond donor counts does the compound have?
The compound has 0 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 3 hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has 4 rotatable bond counts.
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