3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide

C11H15BrO2S2 — CID 66050392

IUPAC3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)Cc2ccsc2)C1
InChIInChI=1S/C11H15BrO2S2/c12-6-11(5-9-1-3-15-7-9)10-2-4-16(13,14)8-10/h1,3,7,10-11H,2,4-6,8H2
InChIKeyOLZKEQWDFMJRQN-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.74
Rot. Bonds4

About 3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide

3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide (PubChem CID 66050392) has the molecular formula C11H15BrO2S2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide
PubChem CID66050392
Molecular FormulaC11H15BrO2S2
Molecular Weight323.28 g/mol
Exact Mass321.97
IUPAC Name3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)Cc2ccsc2)C1
InChIInChI=1S/C11H15BrO2S2/c12-6-11(5-9-1-3-15-7-9)10-2-4-16(13,14)8-10/h1,3,7,10-11H,2,4-6,8H2
InChIKeyOLZKEQWDFMJRQN-UHFFFAOYSA-N
XLogP2.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.74
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

N-[2-(1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpropyl]-2-methylpropan-1-amine
CID 62528250
1-(1,1-dioxothiolan-3-yl)-2-thiophen-3-ylethanamine
CID 64905789
3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide
CID 66050609
3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66048206
1-(1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpropan-1-amine
CID 65020401
3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66049506
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 105137616
N-[(1,1-dioxothiolan-3-yl)-thiophen-3-ylmethyl]ethanamine
CID 115336829
3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62528849
3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023856
2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
CID 62529446
3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
CID 62504988

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide (CID 66050392) is 3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)Cc2ccsc2)C1.
What is the InChIKey of 3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide?
The InChIKey is OLZKEQWDFMJRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S2/c12-6-11(5-9-1-3-15-7-9)10-2-4-16(13,14)8-10/h1,3,7,10-11H,2,4-6,8H2.
What are the key properties of 3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide?
3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide has a molecular weight of 323.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 66050392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).