3,4-dibutyl-2-iodothiophene

C12H19IS — CID 10947220

IUPAC3,4-dibutyl-2-iodothiophene
SMILESCCCCc1csc(I)c1CCCC
InChIInChI=1S/C12H19IS/c1-3-5-7-10-9-14-12(13)11(10)8-6-4-2/h9H,3-8H2,1-2H3
InChIKeyQWLROIFLDIQJCJ-UHFFFAOYSA-N
MW322.26 g/mol
LogP5.04
Rot. Bonds6

About 3,4-dibutyl-2-iodothiophene

3,4-dibutyl-2-iodothiophene (PubChem CID 10947220) has the molecular formula C12H19IS and a molecular weight of 322.26 g/mol. Its IUPAC name is 3,4-dibutyl-2-iodothiophene.

Molecular Properties

Compound Name3,4-dibutyl-2-iodothiophene
PubChem CID10947220
Molecular FormulaC12H19IS
Molecular Weight322.26 g/mol
Exact Mass322.03
IUPAC Name3,4-dibutyl-2-iodothiophene
SMILESCCCCc1csc(I)c1CCCC
InChIInChI=1S/C12H19IS/c1-3-5-7-10-9-14-12(13)11(10)8-6-4-2/h9H,3-8H2,1-2H3
InChIKeyQWLROIFLDIQJCJ-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.26
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-2-iodothiophene?
The IUPAC name of 3,4-dibutyl-2-iodothiophene (CID 10947220) is 3,4-dibutyl-2-iodothiophene.
What is the SMILES notation for 3,4-dibutyl-2-iodothiophene?
The canonical SMILES for 3,4-dibutyl-2-iodothiophene is CCCCc1csc(I)c1CCCC.
What is the InChIKey of 3,4-dibutyl-2-iodothiophene?
The InChIKey is QWLROIFLDIQJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IS/c1-3-5-7-10-9-14-12(13)11(10)8-6-4-2/h9H,3-8H2,1-2H3.
What are the key properties of 3,4-dibutyl-2-iodothiophene?
3,4-dibutyl-2-iodothiophene has a molecular weight of 322.26 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-2-iodothiophene is sourced from PubChem (CID 10947220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).