3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide

C9H16O3S — CID 59672376

IUPAC3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide
SMILESC=CC1(C)C(C)C(C)(C)OS1(=O)=O
InChIInChI=1S/C9H16O3S/c1-6-9(5)7(2)8(3,4)12-13(9,10)11/h6-7H,1H2,2-5H3
InChIKeyLRTXAVOKXJKITI-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.71
Rot. Bonds1

About 3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide

3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide (PubChem CID 59672376) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide.

Molecular Properties

Compound Name3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide
PubChem CID59672376
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide
SMILESC=CC1(C)C(C)C(C)(C)OS1(=O)=O
InChIInChI=1S/C9H16O3S/c1-6-9(5)7(2)8(3,4)12-13(9,10)11/h6-7H,1H2,2-5H3
InChIKeyLRTXAVOKXJKITI-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide?
The IUPAC name of 3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide (CID 59672376) is 3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide.
What is the SMILES notation for 3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide?
The canonical SMILES for 3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide is C=CC1(C)C(C)C(C)(C)OS1(=O)=O.
What is the InChIKey of 3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide?
The InChIKey is LRTXAVOKXJKITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-6-9(5)7(2)8(3,4)12-13(9,10)11/h6-7H,1H2,2-5H3.
What are the key properties of 3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide?
3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide has a molecular weight of 204.29 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3,4,5,5-tetramethyloxathiolane 2,2-dioxide is sourced from PubChem (CID 59672376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).