3-(4-bromophenyl)sulfanylazetidine;hydrochloride

C9H11BrClNS — CID 72716411

IUPAC3-(4-bromophenyl)sulfanylazetidine;hydrochloride
SMILESBrc1ccc(SC2CNC2)cc1.Cl
InChIInChI=1S/C9H10BrNS.ClH/c10-7-1-3-8(4-2-7)12-9-5-11-6-9;/h1-4,9,11H,5-6H2;1H
InChIKeyCZXXRLLXDXKJDM-UHFFFAOYSA-N
MW280.62 g/mol
LogP2.93
Rot. Bonds2

About 3-(4-bromophenyl)sulfanylazetidine;hydrochloride

3-(4-bromophenyl)sulfanylazetidine;hydrochloride (PubChem CID 72716411) has the molecular formula C9H11BrClNS and a molecular weight of 280.62 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanylazetidine;hydrochloride.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanylazetidine;hydrochloride
PubChem CID72716411
Molecular FormulaC9H11BrClNS
Molecular Weight280.62 g/mol
Exact Mass278.95
IUPAC Name3-(4-bromophenyl)sulfanylazetidine;hydrochloride
SMILESBrc1ccc(SC2CNC2)cc1.Cl
InChIInChI=1S/C9H10BrNS.ClH/c10-7-1-3-8(4-2-7)12-9-5-11-6-9;/h1-4,9,11H,5-6H2;1H
InChIKeyCZXXRLLXDXKJDM-UHFFFAOYSA-N
XLogP2.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.62
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanylazetidine;hydrochloride?
The IUPAC name of 3-(4-bromophenyl)sulfanylazetidine;hydrochloride (CID 72716411) is 3-(4-bromophenyl)sulfanylazetidine;hydrochloride.
What is the SMILES notation for 3-(4-bromophenyl)sulfanylazetidine;hydrochloride?
The canonical SMILES for 3-(4-bromophenyl)sulfanylazetidine;hydrochloride is Brc1ccc(SC2CNC2)cc1.Cl.
What is the InChIKey of 3-(4-bromophenyl)sulfanylazetidine;hydrochloride?
The InChIKey is CZXXRLLXDXKJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS.ClH/c10-7-1-3-8(4-2-7)12-9-5-11-6-9;/h1-4,9,11H,5-6H2;1H.
What are the key properties of 3-(4-bromophenyl)sulfanylazetidine;hydrochloride?
3-(4-bromophenyl)sulfanylazetidine;hydrochloride has a molecular weight of 280.62 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanylazetidine;hydrochloride is sourced from PubChem (CID 72716411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).