3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide

C11H15BrO2S2 — CID 64903950

IUPAC3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide
SMILESCCc1ccc(C(Br)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H15BrO2S2/c1-2-9-3-4-10(15-9)11(12)8-5-6-16(13,14)7-8/h3-4,8,11H,2,5-7H2,1H3
InChIKeyKCLDBPAWFNSGJG-UHFFFAOYSA-N
MW323.28 g/mol
LogP3.18
Rot. Bonds3

About 3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide

3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide (PubChem CID 64903950) has the molecular formula C11H15BrO2S2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide
PubChem CID64903950
Molecular FormulaC11H15BrO2S2
Molecular Weight323.28 g/mol
Exact Mass321.97
IUPAC Name3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide
SMILESCCc1ccc(C(Br)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H15BrO2S2/c1-2-9-3-4-10(15-9)11(12)8-5-6-16(13,14)7-8/h3-4,8,11H,2,5-7H2,1H3
InChIKeyKCLDBPAWFNSGJG-UHFFFAOYSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene
CID 63439010
3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide
CID 64905612
2-[(1,1-dioxothiolan-3-yl)-[1-(5-ethylthiophen-2-yl)ethyl]amino]acetic acid
CID 65059109
N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64905985
3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64904795
3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453695
2-(5-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336371
3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
CID 103572836
2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide
CID 104521280
3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
CID 62504988
2-[chloro(cyclobutyl)methyl]-5-ethylthiophene
CID 61082733
3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
CID 55040190

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide (CID 64903950) is 3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide is CCc1ccc(C(Br)C2CCS(=O)(=O)C2)s1.
What is the InChIKey of 3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is KCLDBPAWFNSGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S2/c1-2-9-3-4-10(15-9)11(12)8-5-6-16(13,14)7-8/h3-4,8,11H,2,5-7H2,1H3.
What are the key properties of 3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide?
3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 323.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64903950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).