3-ethyl-1,1-dioxothian-3-ol

C7H14O3S — CID 83683380

IUPAC3-ethyl-1,1-dioxothian-3-ol
SMILESCCC1(O)CCCS(=O)(=O)C1
InChIInChI=1S/C7H14O3S/c1-2-7(8)4-3-5-11(9,10)6-7/h8H,2-6H2,1H3
InChIKeyFJBRIGWTQWPGKB-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.34
Rot. Bonds1

About 3-ethyl-1,1-dioxothian-3-ol

3-ethyl-1,1-dioxothian-3-ol (PubChem CID 83683380) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 3-ethyl-1,1-dioxothian-3-ol.

Molecular Properties

Compound Name3-ethyl-1,1-dioxothian-3-ol
PubChem CID83683380
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name3-ethyl-1,1-dioxothian-3-ol
SMILESCCC1(O)CCCS(=O)(=O)C1
InChIInChI=1S/C7H14O3S/c1-2-7(8)4-3-5-11(9,10)6-7/h8H,2-6H2,1H3
InChIKeyFJBRIGWTQWPGKB-UHFFFAOYSA-N
XLogP0.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-dioxothian-3-ol?
The IUPAC name of 3-ethyl-1,1-dioxothian-3-ol (CID 83683380) is 3-ethyl-1,1-dioxothian-3-ol.
What is the SMILES notation for 3-ethyl-1,1-dioxothian-3-ol?
The canonical SMILES for 3-ethyl-1,1-dioxothian-3-ol is CCC1(O)CCCS(=O)(=O)C1.
What is the InChIKey of 3-ethyl-1,1-dioxothian-3-ol?
The InChIKey is FJBRIGWTQWPGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-2-7(8)4-3-5-11(9,10)6-7/h8H,2-6H2,1H3.
What are the key properties of 3-ethyl-1,1-dioxothian-3-ol?
3-ethyl-1,1-dioxothian-3-ol has a molecular weight of 178.25 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-dioxothian-3-ol is sourced from PubChem (CID 83683380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).