2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol

C9H11BrOS2 — CID 116872542

IUPAC2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol
SMILESSCCC1(c2ccc(Br)s2)COC1
InChIInChI=1S/C9H11BrOS2/c10-8-2-1-7(13-8)9(3-4-12)5-11-6-9/h1-2,12H,3-6H2
InChIKeyPIEYMINRVXKBFK-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.10
Rot. Bonds3

About 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol

2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol (PubChem CID 116872542) has the molecular formula C9H11BrOS2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol.

Molecular Properties

Compound Name2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol
PubChem CID116872542
Molecular FormulaC9H11BrOS2
Molecular Weight279.22 g/mol
Exact Mass277.94
IUPAC Name2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol
SMILESSCCC1(c2ccc(Br)s2)COC1
InChIInChI=1S/C9H11BrOS2/c10-8-2-1-7(13-8)9(3-4-12)5-11-6-9/h1-2,12H,3-6H2
InChIKeyPIEYMINRVXKBFK-UHFFFAOYSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol
CID 116872541
2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol
CID 116872566
methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate
CID 116873442
3-(5-bromothiophen-2-yl)oxetan-3-amine
CID 116872629
3-[3-(5-bromothiophen-2-yl)oxetan-3-yl]-2,2-dimethylpropanoic acid
CID 116872183
3-[[3-(5-bromothiophen-2-yl)oxetan-3-yl]methyl]-1-methylpiperazine
CID 116874159
1-[3-(5-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116874687
4-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]butan-2-one
CID 116873896
methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]butanoate
CID 116875458
3-(5-bromothiophen-2-yl)oxolane-3-carboxylic acid
CID 83826143
2-(5-bromothiophen-2-yl)-2,4,4-trimethyl-1,3-oxazolidine;hydrochloride
CID 117228203
(5-bromothiophen-2-yl)-[3-(hydroxymethyl)oxetan-3-yl]methanone
CID 116922567

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol?
The IUPAC name of 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol (CID 116872542) is 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol.
What is the SMILES notation for 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol?
The canonical SMILES for 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol is SCCC1(c2ccc(Br)s2)COC1.
What is the InChIKey of 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol?
The InChIKey is PIEYMINRVXKBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS2/c10-8-2-1-7(13-8)9(3-4-12)5-11-6-9/h1-2,12H,3-6H2.
What are the key properties of 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol?
2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol has a molecular weight of 279.22 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol is sourced from PubChem (CID 116872542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).