1-ethylsulfonyl-3-iodopropane

C5H11IO2S — CID 65096893

IUPAC1-ethylsulfonyl-3-iodopropane
SMILESCCS(=O)(=O)CCCI
InChIInChI=1S/C5H11IO2S/c1-2-9(7,8)5-3-4-6/h2-5H2,1H3
InChIKeyKEAWVIQRLWKDMX-UHFFFAOYSA-N
MW262.11 g/mol
LogP1.25
Rot. Bonds4

About 1-ethylsulfonyl-3-iodopropane

1-ethylsulfonyl-3-iodopropane (PubChem CID 65096893) has the molecular formula C5H11IO2S and a molecular weight of 262.11 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-iodopropane.

Molecular Properties

Compound Name1-ethylsulfonyl-3-iodopropane
PubChem CID65096893
Molecular FormulaC5H11IO2S
Molecular Weight262.11 g/mol
Exact Mass261.95
IUPAC Name1-ethylsulfonyl-3-iodopropane
SMILESCCS(=O)(=O)CCCI
InChIInChI=1S/C5H11IO2S/c1-2-9(7,8)5-3-4-6/h2-5H2,1H3
InChIKeyKEAWVIQRLWKDMX-UHFFFAOYSA-N
XLogP1.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 51.25
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 1-ethylsulfonyl-3-iodopropane?
The IUPAC name of 1-ethylsulfonyl-3-iodopropane (CID 65096893) is 1-ethylsulfonyl-3-iodopropane.
What is the SMILES notation for 1-ethylsulfonyl-3-iodopropane?
The canonical SMILES for 1-ethylsulfonyl-3-iodopropane is CCS(=O)(=O)CCCI.
What is the InChIKey of 1-ethylsulfonyl-3-iodopropane?
The InChIKey is KEAWVIQRLWKDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11IO2S/c1-2-9(7,8)5-3-4-6/h2-5H2,1H3.
What are the key properties of 1-ethylsulfonyl-3-iodopropane?
1-ethylsulfonyl-3-iodopropane has a molecular weight of 262.11 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-iodopropane is sourced from PubChem (CID 65096893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).