4-(propan-2-yloxymethyl)thiane 1-oxide

C9H18O2S — CID 167172143

IUPAC4-(propan-2-yloxymethyl)thiane 1-oxide
SMILESCC(C)OCC1CCS(=O)CC1
InChIInChI=1S/C9H18O2S/c1-8(2)11-7-9-3-5-12(10)6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyLWOHUKGGIWOXAQ-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.57
Rot. Bonds3

About 4-(propan-2-yloxymethyl)thiane 1-oxide

4-(propan-2-yloxymethyl)thiane 1-oxide (PubChem CID 167172143) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 4-(propan-2-yloxymethyl)thiane 1-oxide.

Molecular Properties

Compound Name4-(propan-2-yloxymethyl)thiane 1-oxide
PubChem CID167172143
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name4-(propan-2-yloxymethyl)thiane 1-oxide
SMILESCC(C)OCC1CCS(=O)CC1
InChIInChI=1S/C9H18O2S/c1-8(2)11-7-9-3-5-12(10)6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyLWOHUKGGIWOXAQ-UHFFFAOYSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-yloxymethyl)thiane 1-oxide?
The IUPAC name of 4-(propan-2-yloxymethyl)thiane 1-oxide (CID 167172143) is 4-(propan-2-yloxymethyl)thiane 1-oxide.
What is the SMILES notation for 4-(propan-2-yloxymethyl)thiane 1-oxide?
The canonical SMILES for 4-(propan-2-yloxymethyl)thiane 1-oxide is CC(C)OCC1CCS(=O)CC1.
What is the InChIKey of 4-(propan-2-yloxymethyl)thiane 1-oxide?
The InChIKey is LWOHUKGGIWOXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-8(2)11-7-9-3-5-12(10)6-4-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-(propan-2-yloxymethyl)thiane 1-oxide?
4-(propan-2-yloxymethyl)thiane 1-oxide has a molecular weight of 190.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-yloxymethyl)thiane 1-oxide is sourced from PubChem (CID 167172143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).