S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate

C13H16BrNOS — CID 86226755

IUPACS-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(C(C)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNOS/c1-9(11-3-5-12(14)6-4-11)15-7-13(8-15)17-10(2)16/h3-6,9,13H,7-8H2,1-2H3
InChIKeyARRUXROJEILXMM-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.47
Rot. Bonds3

About S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate

S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate (PubChem CID 86226755) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate
PubChem CID86226755
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC NameS-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(C(C)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNOS/c1-9(11-3-5-12(14)6-4-11)15-7-13(8-15)17-10(2)16/h3-6,9,13H,7-8H2,1-2H3
InChIKeyARRUXROJEILXMM-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-bromophenyl)ethyl]pyrrolidine-3,4-dicarboxamide;hydrochloride
CID 175168204
N-[[(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]piperidin-3-yl]methyl]acetamide
CID 100848930
(2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 124512123
S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704315
1-[1-(4-bromophenyl)ethyl]pyrrolidine
CID 12738008
1-[1-(4-bromophenyl)ethyl]pyrrolidine;hydrochloride
CID 119032014
2-[1-[1-(4-bromophenyl)ethyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83199158
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
1-[1-(4-bromophenyl)ethyl]-3-methylpiperidin-4-one
CID 54975168
2-[4-[1-(4-bromophenyl)ethyl]morpholin-2-yl]acetic acid
CID 66433752
1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid
CID 65071734
2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid
CID 116684512

Frequently Asked Questions

What is the IUPAC name of S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate (CID 86226755) is S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate is CC(=O)SC1CN(C(C)c2ccc(Br)cc2)C1.
What is the InChIKey of S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate?
The InChIKey is ARRUXROJEILXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-9(11-3-5-12(14)6-4-11)15-7-13(8-15)17-10(2)16/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate?
S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate has a molecular weight of 314.25 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate is sourced from PubChem (CID 86226755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).