4-(propan-2-yloxymethyl)thiane 1,1-dioxide

C9H18O3S — CID 154596262

IUPAC4-(propan-2-yloxymethyl)thiane 1,1-dioxide
SMILESCC(C)OCC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18O3S/c1-8(2)12-7-9-3-5-13(10,11)6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyJDOFGZRNMGFLGM-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.24
Rot. Bonds3

About 4-(propan-2-yloxymethyl)thiane 1,1-dioxide

4-(propan-2-yloxymethyl)thiane 1,1-dioxide (PubChem CID 154596262) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-(propan-2-yloxymethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(propan-2-yloxymethyl)thiane 1,1-dioxide
PubChem CID154596262
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name4-(propan-2-yloxymethyl)thiane 1,1-dioxide
SMILESCC(C)OCC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18O3S/c1-8(2)12-7-9-3-5-13(10,11)6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyJDOFGZRNMGFLGM-UHFFFAOYSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-yloxymethyl)thiane 1,1-dioxide?
The IUPAC name of 4-(propan-2-yloxymethyl)thiane 1,1-dioxide (CID 154596262) is 4-(propan-2-yloxymethyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(propan-2-yloxymethyl)thiane 1,1-dioxide?
The canonical SMILES for 4-(propan-2-yloxymethyl)thiane 1,1-dioxide is CC(C)OCC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(propan-2-yloxymethyl)thiane 1,1-dioxide?
The InChIKey is JDOFGZRNMGFLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-8(2)12-7-9-3-5-13(10,11)6-4-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-(propan-2-yloxymethyl)thiane 1,1-dioxide?
4-(propan-2-yloxymethyl)thiane 1,1-dioxide has a molecular weight of 206.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-yloxymethyl)thiane 1,1-dioxide is sourced from PubChem (CID 154596262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).