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

C11H15BrO2S2 — CID 66050609

IUPAC3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)Cc2cccs2)C1
InChIInChI=1S/C11H15BrO2S2/c12-7-10(6-11-2-1-4-15-11)9-3-5-16(13,14)8-9/h1-2,4,9-10H,3,5-8H2
InChIKeyGXCYIMAVRZCNHQ-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.74
Rot. Bonds4

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

3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide (PubChem CID 66050609) has the molecular formula C11H15BrO2S2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide
PubChem CID66050609
Molecular FormulaC11H15BrO2S2
Molecular Weight323.28 g/mol
Exact Mass321.97
IUPAC Name3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)Cc2cccs2)C1
InChIInChI=1S/C11H15BrO2S2/c12-7-10(6-11-2-1-4-15-11)9-3-5-16(13,14)8-9/h1-2,4,9-10H,3,5-8H2
InChIKeyGXCYIMAVRZCNHQ-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

3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide
CID 66050392
[1-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylpropan-2-yl]hydrazine
CID 105295494
3-(5-bromothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
CID 62504988
N-[(1,1-dioxothiolan-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 64904958
3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66049506
3-(5-chlorothiophen-2-yl)-2-(1,1-dioxothiolan-3-yl)propan-1-amine
CID 55083701
2-(1,1-dioxothiolan-3-yl)-3-(furan-2-yl)propan-1-amine
CID 62998485
3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide
CID 79447281
thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 54966659
2-(2-bromo-2-cyclohexylethyl)thiophene
CID 63543626
2-(5-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336371
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylpropanamide
CID 110296645

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide (CID 66050609) is 3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)Cc2cccs2)C1.
What is the InChIKey of 3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide?
The InChIKey is GXCYIMAVRZCNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S2/c12-7-10(6-11-2-1-4-15-11)9-3-5-16(13,14)8-9/h1-2,4,9-10H,3,5-8H2.
What are the key properties of 3-(1-bromo-3-thiophen-2-ylpropan-2-yl)thiolane 1,1-dioxide?
3-(1-bromo-3-thiophen-2-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-2-ylpropan-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 66050609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).