3-butoxy-4-iodothiolane 1,1-dioxide

C8H15IO3S — CID 114772094

IUPAC3-butoxy-4-iodothiolane 1,1-dioxide
SMILESCCCCOC1CS(=O)(=O)CC1I
InChIInChI=1S/C8H15IO3S/c1-2-3-4-12-8-6-13(10,11)5-7(8)9/h7-8H,2-6H2,1H3
InChIKeyMXVSSTSWUHDFCD-UHFFFAOYSA-N
MW318.18 g/mol
LogP1.40
Rot. Bonds4

About 3-butoxy-4-iodothiolane 1,1-dioxide

3-butoxy-4-iodothiolane 1,1-dioxide (PubChem CID 114772094) has the molecular formula C8H15IO3S and a molecular weight of 318.18 g/mol. Its IUPAC name is 3-butoxy-4-iodothiolane 1,1-dioxide.

Molecular Properties

Compound Name3-butoxy-4-iodothiolane 1,1-dioxide
PubChem CID114772094
Molecular FormulaC8H15IO3S
Molecular Weight318.18 g/mol
Exact Mass317.98
IUPAC Name3-butoxy-4-iodothiolane 1,1-dioxide
SMILESCCCCOC1CS(=O)(=O)CC1I
InChIInChI=1S/C8H15IO3S/c1-2-3-4-12-8-6-13(10,11)5-7(8)9/h7-8H,2-6H2,1H3
InChIKeyMXVSSTSWUHDFCD-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-butoxy-4-iodothiolane 1,1-dioxide?
The IUPAC name of 3-butoxy-4-iodothiolane 1,1-dioxide (CID 114772094) is 3-butoxy-4-iodothiolane 1,1-dioxide.
What is the SMILES notation for 3-butoxy-4-iodothiolane 1,1-dioxide?
The canonical SMILES for 3-butoxy-4-iodothiolane 1,1-dioxide is CCCCOC1CS(=O)(=O)CC1I.
What is the InChIKey of 3-butoxy-4-iodothiolane 1,1-dioxide?
The InChIKey is MXVSSTSWUHDFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IO3S/c1-2-3-4-12-8-6-13(10,11)5-7(8)9/h7-8H,2-6H2,1H3.
What are the key properties of 3-butoxy-4-iodothiolane 1,1-dioxide?
3-butoxy-4-iodothiolane 1,1-dioxide has a molecular weight of 318.18 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-iodothiolane 1,1-dioxide is sourced from PubChem (CID 114772094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).