5-tert-butyl-1,3,2-dioxathiane 2-oxide

C7H14O3S — CID 12896286

IUPAC5-tert-butyl-1,3,2-dioxathiane 2-oxide
SMILESCC(C)(C)C1COS(=O)OC1
InChIInChI=1S/C7H14O3S/c1-7(2,3)6-4-9-11(8)10-5-6/h6H,4-5H2,1-3H3
InChIKeySVYVPPVKYDAGLQ-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.27
Rot. Bonds

About 5-tert-butyl-1,3,2-dioxathiane 2-oxide

5-tert-butyl-1,3,2-dioxathiane 2-oxide (PubChem CID 12896286) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 5-tert-butyl-1,3,2-dioxathiane 2-oxide.

Molecular Properties

Compound Name5-tert-butyl-1,3,2-dioxathiane 2-oxide
PubChem CID12896286
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name5-tert-butyl-1,3,2-dioxathiane 2-oxide
SMILESCC(C)(C)C1COS(=O)OC1
InChIInChI=1S/C7H14O3S/c1-7(2,3)6-4-9-11(8)10-5-6/h6H,4-5H2,1-3H3
InChIKeySVYVPPVKYDAGLQ-UHFFFAOYSA-N
XLogP1.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3,2-dioxathiane 2-oxide?
The IUPAC name of 5-tert-butyl-1,3,2-dioxathiane 2-oxide (CID 12896286) is 5-tert-butyl-1,3,2-dioxathiane 2-oxide.
What is the SMILES notation for 5-tert-butyl-1,3,2-dioxathiane 2-oxide?
The canonical SMILES for 5-tert-butyl-1,3,2-dioxathiane 2-oxide is CC(C)(C)C1COS(=O)OC1.
What is the InChIKey of 5-tert-butyl-1,3,2-dioxathiane 2-oxide?
The InChIKey is SVYVPPVKYDAGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-7(2,3)6-4-9-11(8)10-5-6/h6H,4-5H2,1-3H3.
What are the key properties of 5-tert-butyl-1,3,2-dioxathiane 2-oxide?
5-tert-butyl-1,3,2-dioxathiane 2-oxide has a molecular weight of 178.25 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3,2-dioxathiane 2-oxide is sourced from PubChem (CID 12896286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).