2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane

C9H11BrO2S — CID 71623753

IUPAC2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane
SMILESCC(Br)C1(c2cccs2)OCCO1
InChIInChI=1S/C9H11BrO2S/c1-7(10)9(11-4-5-12-9)8-3-2-6-13-8/h2-3,6-7H,4-5H2,1H3
InChIKeyMJZOLYQGSBQPNN-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.73
Rot. Bonds2

About 2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane

2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane (PubChem CID 71623753) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane.

Molecular Properties

Compound Name2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane
PubChem CID71623753
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane
SMILESCC(Br)C1(c2cccs2)OCCO1
InChIInChI=1S/C9H11BrO2S/c1-7(10)9(11-4-5-12-9)8-3-2-6-13-8/h2-3,6-7H,4-5H2,1H3
InChIKeyMJZOLYQGSBQPNN-UHFFFAOYSA-N
XLogP2.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane?
The IUPAC name of 2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane (CID 71623753) is 2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane.
What is the SMILES notation for 2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane?
The canonical SMILES for 2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane is CC(Br)C1(c2cccs2)OCCO1.
What is the InChIKey of 2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane?
The InChIKey is MJZOLYQGSBQPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-7(10)9(11-4-5-12-9)8-3-2-6-13-8/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane?
2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane has a molecular weight of 263.16 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-2-thiophen-2-yl-1,3-dioxolane is sourced from PubChem (CID 71623753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).