2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene

C9H4Cl3IS2 — CID 79683590

IUPAC2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene
SMILESClc1cc(C(Cl)c2csc(I)c2)c(Cl)s1
InChIInChI=1S/C9H4Cl3IS2/c10-6-2-5(9(12)15-6)8(11)4-1-7(13)14-3-4/h1-3,8H
InChIKeyXUJUHZFRUJGHGV-UHFFFAOYSA-N
MW409.53 g/mol
LogP6.05
Rot. Bonds2

About 2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene

2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene (PubChem CID 79683590) has the molecular formula C9H4Cl3IS2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene
PubChem CID79683590
Molecular FormulaC9H4Cl3IS2
Molecular Weight409.53 g/mol
Exact Mass407.79
IUPAC Name2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene
SMILESClc1cc(C(Cl)c2csc(I)c2)c(Cl)s1
InChIInChI=1S/C9H4Cl3IS2/c10-6-2-5(9(12)15-6)8(11)4-1-7(13)14-3-4/h1-3,8H
InChIKeyXUJUHZFRUJGHGV-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene?
The IUPAC name of 2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene (CID 79683590) is 2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene.
What is the SMILES notation for 2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene?
The canonical SMILES for 2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene is Clc1cc(C(Cl)c2csc(I)c2)c(Cl)s1.
What is the InChIKey of 2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene?
The InChIKey is XUJUHZFRUJGHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl3IS2/c10-6-2-5(9(12)15-6)8(11)4-1-7(13)14-3-4/h1-3,8H.
What are the key properties of 2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene?
2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene has a molecular weight of 409.53 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene is sourced from PubChem (CID 79683590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).