3-propan-2-yl-1,4-oxathiane 4,4-dioxide

C7H14O3S — CID 58815008

IUPAC3-propan-2-yl-1,4-oxathiane 4,4-dioxide
SMILESCC(C)C1COCCS1(=O)=O
InChIInChI=1S/C7H14O3S/c1-6(2)7-5-10-3-4-11(7,8)9/h6-7H,3-5H2,1-2H3
InChIKeySNLWQYYCERBFGD-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.46
Rot. Bonds1

About 3-propan-2-yl-1,4-oxathiane 4,4-dioxide

3-propan-2-yl-1,4-oxathiane 4,4-dioxide (PubChem CID 58815008) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 3-propan-2-yl-1,4-oxathiane 4,4-dioxide.

Molecular Properties

Compound Name3-propan-2-yl-1,4-oxathiane 4,4-dioxide
PubChem CID58815008
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name3-propan-2-yl-1,4-oxathiane 4,4-dioxide
SMILESCC(C)C1COCCS1(=O)=O
InChIInChI=1S/C7H14O3S/c1-6(2)7-5-10-3-4-11(7,8)9/h6-7H,3-5H2,1-2H3
InChIKeySNLWQYYCERBFGD-UHFFFAOYSA-N
XLogP0.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,4-oxathiane 4,4-dioxide?
The IUPAC name of 3-propan-2-yl-1,4-oxathiane 4,4-dioxide (CID 58815008) is 3-propan-2-yl-1,4-oxathiane 4,4-dioxide.
What is the SMILES notation for 3-propan-2-yl-1,4-oxathiane 4,4-dioxide?
The canonical SMILES for 3-propan-2-yl-1,4-oxathiane 4,4-dioxide is CC(C)C1COCCS1(=O)=O.
What is the InChIKey of 3-propan-2-yl-1,4-oxathiane 4,4-dioxide?
The InChIKey is SNLWQYYCERBFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-6(2)7-5-10-3-4-11(7,8)9/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-propan-2-yl-1,4-oxathiane 4,4-dioxide?
3-propan-2-yl-1,4-oxathiane 4,4-dioxide has a molecular weight of 178.25 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,4-oxathiane 4,4-dioxide is sourced from PubChem (CID 58815008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).