2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran

C12H12BrClOS — CID 79083681

IUPAC2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran
SMILESCCc1ccc(C(Cl)c2sc(C)cc2Br)o1
InChIInChI=1S/C12H12BrClOS/c1-3-8-4-5-10(15-8)11(14)12-9(13)6-7(2)16-12/h4-6,11H,3H2,1-2H3
InChIKeyYGWILOKNQDPNLE-UHFFFAOYSA-N
MW319.65 g/mol
LogP5.30
Rot. Bonds3

About 2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran

2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran (PubChem CID 79083681) has the molecular formula C12H12BrClOS and a molecular weight of 319.65 g/mol. Its IUPAC name is 2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran.

Molecular Properties

Compound Name2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran
PubChem CID79083681
Molecular FormulaC12H12BrClOS
Molecular Weight319.65 g/mol
Exact Mass317.95
IUPAC Name2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran
SMILESCCc1ccc(C(Cl)c2sc(C)cc2Br)o1
InChIInChI=1S/C12H12BrClOS/c1-3-8-4-5-10(15-8)11(14)12-9(13)6-7(2)16-12/h4-6,11H,3H2,1-2H3
InChIKeyYGWILOKNQDPNLE-UHFFFAOYSA-N
XLogP5.30
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.65
LogP ≤ 55.30
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 2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran?
The IUPAC name of 2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran (CID 79083681) is 2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran.
What is the SMILES notation for 2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran?
The canonical SMILES for 2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran is CCc1ccc(C(Cl)c2sc(C)cc2Br)o1.
What is the InChIKey of 2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran?
The InChIKey is YGWILOKNQDPNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClOS/c1-3-8-4-5-10(15-8)11(14)12-9(13)6-7(2)16-12/h4-6,11H,3H2,1-2H3.
What are the key properties of 2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran?
2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran has a molecular weight of 319.65 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methylthiophen-2-yl)-chloromethyl]-5-ethylfuran is sourced from PubChem (CID 79083681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).