3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane

C9H10BrClOS — CID 61279950

IUPAC3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane
SMILESClC(c1ccc(Br)s1)C1CCOC1
InChIInChI=1S/C9H10BrClOS/c10-8-2-1-7(13-8)9(11)6-3-4-12-5-6/h1-2,6,9H,3-5H2
InChIKeyXHCOFVWBNYQQQT-UHFFFAOYSA-N
MW281.60 g/mol
LogP3.83
Rot. Bonds2

About 3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane

3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane (PubChem CID 61279950) has the molecular formula C9H10BrClOS and a molecular weight of 281.60 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane
PubChem CID61279950
Molecular FormulaC9H10BrClOS
Molecular Weight281.60 g/mol
Exact Mass279.93
IUPAC Name3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane
SMILESClC(c1ccc(Br)s1)C1CCOC1
InChIInChI=1S/C9H10BrClOS/c10-8-2-1-7(13-8)9(11)6-3-4-12-5-6/h1-2,6,9H,3-5H2
InChIKeyXHCOFVWBNYQQQT-UHFFFAOYSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.60
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane?
The IUPAC name of 3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane (CID 61279950) is 3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane is ClC(c1ccc(Br)s1)C1CCOC1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane?
The InChIKey is XHCOFVWBNYQQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClOS/c10-8-2-1-7(13-8)9(11)6-3-4-12-5-6/h1-2,6,9H,3-5H2.
What are the key properties of 3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane?
3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane has a molecular weight of 281.60 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane is sourced from PubChem (CID 61279950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).