2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol

C9H11BrOS2 — CID 116872566

IUPAC2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol
SMILESSCCC1(c2cc(Br)cs2)COC1
InChIInChI=1S/C9H11BrOS2/c10-7-3-8(13-4-7)9(1-2-12)5-11-6-9/h3-4,12H,1-2,5-6H2
InChIKeyBQRREXBESMTYKQ-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.10
Rot. Bonds3

About 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol

2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol (PubChem CID 116872566) has the molecular formula C9H11BrOS2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol.

Molecular Properties

Compound Name2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol
PubChem CID116872566
Molecular FormulaC9H11BrOS2
Molecular Weight279.22 g/mol
Exact Mass277.94
IUPAC Name2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol
SMILESSCCC1(c2cc(Br)cs2)COC1
InChIInChI=1S/C9H11BrOS2/c10-7-3-8(13-4-7)9(1-2-12)5-11-6-9/h3-4,12H,1-2,5-6H2
InChIKeyBQRREXBESMTYKQ-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

[3-(4-bromothiophen-2-yl)oxetan-3-yl]methanamine
CID 116829631
2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]ethanethiol
CID 116872542
N-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]propan-2-amine
CID 116870593
1-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]piperazine
CID 116873099
2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol
CID 116872541
2-[3-(4-methylthiophen-2-yl)oxetan-3-yl]ethanol
CID 175425789
1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone
CID 116873739
[1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine
CID 116874944
2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-3-methylbutan-1-ol
CID 116875387
1-(4-bromothiophen-2-yl)cyclohexan-1-ol
CID 58591311
2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116872211
3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-N-methylaniline
CID 116871185

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol?
The IUPAC name of 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol (CID 116872566) is 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol.
What is the SMILES notation for 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol?
The canonical SMILES for 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol is SCCC1(c2cc(Br)cs2)COC1.
What is the InChIKey of 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol?
The InChIKey is BQRREXBESMTYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS2/c10-7-3-8(13-4-7)9(1-2-12)5-11-6-9/h3-4,12H,1-2,5-6H2.
What are the key properties of 2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol?
2-[3-(4-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-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol is sourced from PubChem (CID 116872566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).