3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran

C12H12BrClOS — CID 65152479

IUPAC3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Cl)c2ccc(Br)s2)c1C
InChIInChI=1S/C12H12BrClOS/c1-6-7(2)15-8(3)11(6)12(14)9-4-5-10(13)16-9/h4-5,12H,1-3H3
InChIKeyGQJDQVKCMBFARE-UHFFFAOYSA-N
MW319.65 g/mol
LogP5.36
Rot. Bonds2

About 3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran

3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran (PubChem CID 65152479) has the molecular formula C12H12BrClOS and a molecular weight of 319.65 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran
PubChem CID65152479
Molecular FormulaC12H12BrClOS
Molecular Weight319.65 g/mol
Exact Mass317.95
IUPAC Name3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Cl)c2ccc(Br)s2)c1C
InChIInChI=1S/C12H12BrClOS/c1-6-7(2)15-8(3)11(6)12(14)9-4-5-10(13)16-9/h4-5,12H,1-3H3
InChIKeyGQJDQVKCMBFARE-UHFFFAOYSA-N
XLogP5.36
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.65
LogP ≤ 55.36
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]-2,4,5-trimethylfuran?
The IUPAC name of 3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran (CID 65152479) is 3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran is Cc1oc(C)c(C(Cl)c2ccc(Br)s2)c1C.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran?
The InChIKey is GQJDQVKCMBFARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClOS/c1-6-7(2)15-8(3)11(6)12(14)9-4-5-10(13)16-9/h4-5,12H,1-3H3.
What are the key properties of 3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran?
3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran has a molecular weight of 319.65 g/mol, XLogP of 5.36, 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]-2,4,5-trimethylfuran is sourced from PubChem (CID 65152479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).