3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane

C9H9BrCl2OS — CID 80533380

IUPAC3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane
SMILESClc1cc(C(Cl)C2CCOC2)sc1Br
InChIInChI=1S/C9H9BrCl2OS/c10-9-6(11)3-7(14-9)8(12)5-1-2-13-4-5/h3,5,8H,1-2,4H2
InChIKeyVRBCJBZXRFFOQC-UHFFFAOYSA-N
MW316.05 g/mol
LogP4.48
Rot. Bonds2

About 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane

3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane (PubChem CID 80533380) has the molecular formula C9H9BrCl2OS and a molecular weight of 316.05 g/mol. Its IUPAC name is 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane.

Molecular Properties

Compound Name3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane
PubChem CID80533380
Molecular FormulaC9H9BrCl2OS
Molecular Weight316.05 g/mol
Exact Mass313.89
IUPAC Name3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane
SMILESClc1cc(C(Cl)C2CCOC2)sc1Br
InChIInChI=1S/C9H9BrCl2OS/c10-9-6(11)3-7(14-9)8(12)5-1-2-13-4-5/h3,5,8H,1-2,4H2
InChIKeyVRBCJBZXRFFOQC-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.05
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromothiophen-2-yl)-chloromethyl]oxolane
CID 61279950
(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methanol
CID 80532330
3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide
CID 80533646
5-bromo-4-chloro-N-[1-(oxolan-3-yl)ethyl]thiophene-2-sulfonamide
CID 115685447
N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine
CID 80531999
3-[chloro-(2,5-dichlorophenyl)methyl]oxolane
CID 61278920
2-bromo-5-(1-bromo-2-cyclopropylethyl)-3-chlorothiophene
CID 80533267
3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane
CID 61278720
1-(5-bromo-4-chlorothiophen-2-yl)-2-cyclopentyl-N-methylethanamine
CID 80531325
5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-2-bromo-3-chlorothiophene
CID 80533677
1-(5-bromo-4-chlorothiophen-2-yl)-2-cyclopentylethanamine
CID 80530689
(5-bromo-4-chlorothiophen-2-yl)-(2-methyloxolan-3-yl)methanamine
CID 80530693

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane?
The IUPAC name of 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane (CID 80533380) is 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane.
What is the SMILES notation for 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane?
The canonical SMILES for 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane is Clc1cc(C(Cl)C2CCOC2)sc1Br.
What is the InChIKey of 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane?
The InChIKey is VRBCJBZXRFFOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2OS/c10-9-6(11)3-7(14-9)8(12)5-1-2-13-4-5/h3,5,8H,1-2,4H2.
What are the key properties of 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane?
3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane has a molecular weight of 316.05 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane is sourced from PubChem (CID 80533380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).