3-(1-bromoethyl)-2,5-dichlorothiophene

C6H5BrCl2S — CID 61097973

IUPAC3-(1-bromoethyl)-2,5-dichlorothiophene
SMILESCC(Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C6H5BrCl2S/c1-3(7)4-2-5(8)10-6(4)9/h2-3H,1H3
InChIKeyBTOCIQZHRCPGGV-UHFFFAOYSA-N
MW259.98 g/mol
LogP4.51
Rot. Bonds1

About 3-(1-bromoethyl)-2,5-dichlorothiophene

3-(1-bromoethyl)-2,5-dichlorothiophene (PubChem CID 61097973) has the molecular formula C6H5BrCl2S and a molecular weight of 259.98 g/mol. Its IUPAC name is 3-(1-bromoethyl)-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-(1-bromoethyl)-2,5-dichlorothiophene
PubChem CID61097973
Molecular FormulaC6H5BrCl2S
Molecular Weight259.98 g/mol
Exact Mass257.87
IUPAC Name3-(1-bromoethyl)-2,5-dichlorothiophene
SMILESCC(Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C6H5BrCl2S/c1-3(7)4-2-5(8)10-6(4)9/h2-3H,1H3
InChIKeyBTOCIQZHRCPGGV-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.98
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-bromoethyl)-2,5-dichlorothiophene?
The IUPAC name of 3-(1-bromoethyl)-2,5-dichlorothiophene (CID 61097973) is 3-(1-bromoethyl)-2,5-dichlorothiophene.
What is the SMILES notation for 3-(1-bromoethyl)-2,5-dichlorothiophene?
The canonical SMILES for 3-(1-bromoethyl)-2,5-dichlorothiophene is CC(Br)c1cc(Cl)sc1Cl.
What is the InChIKey of 3-(1-bromoethyl)-2,5-dichlorothiophene?
The InChIKey is BTOCIQZHRCPGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrCl2S/c1-3(7)4-2-5(8)10-6(4)9/h2-3H,1H3.
What are the key properties of 3-(1-bromoethyl)-2,5-dichlorothiophene?
3-(1-bromoethyl)-2,5-dichlorothiophene has a molecular weight of 259.98 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-2,5-dichlorothiophene is sourced from PubChem (CID 61097973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).