3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran

C12H11Cl3OS — CID 65152236

IUPAC3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Cl)c2cc(Cl)sc2Cl)c1C
InChIInChI=1S/C12H11Cl3OS/c1-5-6(2)16-7(3)10(5)11(14)8-4-9(13)17-12(8)15/h4,11H,1-3H3
InChIKeyLETADBWTHVEQAA-UHFFFAOYSA-N
MW309.65 g/mol
LogP5.90
Rot. Bonds2

About 3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran

3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran (PubChem CID 65152236) has the molecular formula C12H11Cl3OS and a molecular weight of 309.65 g/mol. Its IUPAC name is 3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran
PubChem CID65152236
Molecular FormulaC12H11Cl3OS
Molecular Weight309.65 g/mol
Exact Mass307.96
IUPAC Name3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Cl)c2cc(Cl)sc2Cl)c1C
InChIInChI=1S/C12H11Cl3OS/c1-5-6(2)16-7(3)10(5)11(14)8-4-9(13)17-12(8)15/h4,11H,1-3H3
InChIKeyLETADBWTHVEQAA-UHFFFAOYSA-N
XLogP5.90
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.65
LogP ≤ 55.90
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-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran?
The IUPAC name of 3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran (CID 65152236) is 3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran.
What is the SMILES notation for 3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran?
The canonical SMILES for 3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran is Cc1oc(C)c(C(Cl)c2cc(Cl)sc2Cl)c1C.
What is the InChIKey of 3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran?
The InChIKey is LETADBWTHVEQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3OS/c1-5-6(2)16-7(3)10(5)11(14)8-4-9(13)17-12(8)15/h4,11H,1-3H3.
What are the key properties of 3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran?
3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran has a molecular weight of 309.65 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran is sourced from PubChem (CID 65152236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).