4-ethylthiane 1,1-dioxide

C7H14O2S — CID 21025709

IUPAC4-ethylthiane 1,1-dioxide
SMILESCCC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H14O2S/c1-2-7-3-5-10(8,9)6-4-7/h7H,2-6H2,1H3
InChIKeySZKWFLUSXYLWQW-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.22
Rot. Bonds1

About 4-ethylthiane 1,1-dioxide

4-ethylthiane 1,1-dioxide (PubChem CID 21025709) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 4-ethylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-ethylthiane 1,1-dioxide
PubChem CID21025709
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name4-ethylthiane 1,1-dioxide
SMILESCCC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H14O2S/c1-2-7-3-5-10(8,9)6-4-7/h7H,2-6H2,1H3
InChIKeySZKWFLUSXYLWQW-UHFFFAOYSA-N
XLogP1.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethylthiane 1,1-dioxide?
The IUPAC name of 4-ethylthiane 1,1-dioxide (CID 21025709) is 4-ethylthiane 1,1-dioxide.
What is the SMILES notation for 4-ethylthiane 1,1-dioxide?
The canonical SMILES for 4-ethylthiane 1,1-dioxide is CCC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-ethylthiane 1,1-dioxide?
The InChIKey is SZKWFLUSXYLWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-2-7-3-5-10(8,9)6-4-7/h7H,2-6H2,1H3.
What are the key properties of 4-ethylthiane 1,1-dioxide?
4-ethylthiane 1,1-dioxide has a molecular weight of 162.25 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylthiane 1,1-dioxide is sourced from PubChem (CID 21025709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).