(1S)-1-iodo-1-(4-iodobutoxy)butane

C8H16I2O — CID 155144819

IUPAC(1S)-1-iodo-1-(4-iodobutoxy)butane
SMILESCCCC(I)OCCCCI
InChIInChI=1S/C8H16I2O/c1-2-5-8(10)11-7-4-3-6-9/h8H,2-7H2,1H3
InChIKeyDCOGKZLJUSGESE-UHFFFAOYSA-N
MW382.02 g/mol
LogP3.78
Rot. Bonds7

About (1S)-1-iodo-1-(4-iodobutoxy)butane

(1S)-1-iodo-1-(4-iodobutoxy)butane (PubChem CID 155144819) has the molecular formula C8H16I2O and a molecular weight of 382.02 g/mol. Its IUPAC name is (1S)-1-iodo-1-(4-iodobutoxy)butane.

Molecular Properties

Compound Name(1S)-1-iodo-1-(4-iodobutoxy)butane
PubChem CID155144819
Molecular FormulaC8H16I2O
Molecular Weight382.02 g/mol
Exact Mass381.93
IUPAC Name(1S)-1-iodo-1-(4-iodobutoxy)butane
SMILESCCCC(I)OCCCCI
InChIInChI=1S/C8H16I2O/c1-2-5-8(10)11-7-4-3-6-9/h8H,2-7H2,1H3
InChIKeyDCOGKZLJUSGESE-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.02
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1S)-1-iodo-1-(4-iodobutoxy)butane?
The IUPAC name of (1S)-1-iodo-1-(4-iodobutoxy)butane (CID 155144819) is (1S)-1-iodo-1-(4-iodobutoxy)butane.
What is the SMILES notation for (1S)-1-iodo-1-(4-iodobutoxy)butane?
The canonical SMILES for (1S)-1-iodo-1-(4-iodobutoxy)butane is CCCC(I)OCCCCI.
What is the InChIKey of (1S)-1-iodo-1-(4-iodobutoxy)butane?
The InChIKey is DCOGKZLJUSGESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16I2O/c1-2-5-8(10)11-7-4-3-6-9/h8H,2-7H2,1H3.
What are the key properties of (1S)-1-iodo-1-(4-iodobutoxy)butane?
(1S)-1-iodo-1-(4-iodobutoxy)butane has a molecular weight of 382.02 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-iodo-1-(4-iodobutoxy)butane is sourced from PubChem (CID 155144819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).