4-ethyl-2,2-dioxooxathiolan-5-one

C5H8O4S — CID 21329610

IUPAC4-ethyl-2,2-dioxooxathiolan-5-one
SMILESCCC1CS(=O)(=O)OC1=O
InChIInChI=1S/C5H8O4S/c1-2-4-3-10(7,8)9-5(4)6/h4H,2-3H2,1H3
InChIKeySJVNLFFNUBSKKS-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.10
Rot. Bonds1

About 4-ethyl-2,2-dioxooxathiolan-5-one

4-ethyl-2,2-dioxooxathiolan-5-one (PubChem CID 21329610) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is 4-ethyl-2,2-dioxooxathiolan-5-one.

Molecular Properties

Compound Name4-ethyl-2,2-dioxooxathiolan-5-one
PubChem CID21329610
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name4-ethyl-2,2-dioxooxathiolan-5-one
SMILESCCC1CS(=O)(=O)OC1=O
InChIInChI=1S/C5H8O4S/c1-2-4-3-10(7,8)9-5(4)6/h4H,2-3H2,1H3
InChIKeySJVNLFFNUBSKKS-UHFFFAOYSA-N
XLogP-0.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4,4-Dimethyl-1,2lambda~6~-oxathiolane-2,2,5-trione
CID 71363674
3-Fluoropropylsulfonyl 3-methylbutanoate
CID 174660127
Methyl 3-(chlorosulfonyl)-2-methylbutanoate
CID 131570601
Methyl 2-methyl-3-sulfobutanoate
CID 165904338
Methyl 4-chlorosulfonyl-3-methylbutanoate
CID 177799422
Methyl 2-(chlorosulfonyl)-3-methylbutanoate
CID 20081448
Lithium 2-methyl-4-methylsulfonylbutanoate
CID 20769657
4-n-Propyl-1,2-oxathiolane-5-one 2,2-dioxide
CID 21329605
3,4-Dimethyl-1,2-oxathiolane-5-one-2,2-dioxide
CID 21329611
4-Methyl-1,2lambda~6~-oxathiolane-2,2,5-trione
CID 21329615
3-Methyl-2,2-dioxooxathiolan-5-one
CID 21329625
2-Chlorosulfonyl-3-methylbutanoic acid
CID 23461312

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2-dioxooxathiolan-5-one?
The IUPAC name of 4-ethyl-2,2-dioxooxathiolan-5-one (CID 21329610) is 4-ethyl-2,2-dioxooxathiolan-5-one.
What is the SMILES notation for 4-ethyl-2,2-dioxooxathiolan-5-one?
The canonical SMILES for 4-ethyl-2,2-dioxooxathiolan-5-one is CCC1CS(=O)(=O)OC1=O.
What is the InChIKey of 4-ethyl-2,2-dioxooxathiolan-5-one?
The InChIKey is SJVNLFFNUBSKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c1-2-4-3-10(7,8)9-5(4)6/h4H,2-3H2,1H3.
What are the key properties of 4-ethyl-2,2-dioxooxathiolan-5-one?
4-ethyl-2,2-dioxooxathiolan-5-one has a molecular weight of 164.18 g/mol, XLogP of -0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-dioxooxathiolan-5-one is sourced from PubChem (CID 21329610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).