4-propan-2-yloxythiane 1-oxide

C8H16O2S — CID 121261745

IUPAC4-propan-2-yloxythiane 1-oxide
SMILESCC(C)OC1CCS(=O)CC1
InChIInChI=1S/C8H16O2S/c1-7(2)10-8-3-5-11(9)6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyWYNIXXVMLFTZQN-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.32
Rot. Bonds2

About 4-propan-2-yloxythiane 1-oxide

4-propan-2-yloxythiane 1-oxide (PubChem CID 121261745) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 4-propan-2-yloxythiane 1-oxide.

Molecular Properties

Compound Name4-propan-2-yloxythiane 1-oxide
PubChem CID121261745
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name4-propan-2-yloxythiane 1-oxide
SMILESCC(C)OC1CCS(=O)CC1
InChIInChI=1S/C8H16O2S/c1-7(2)10-8-3-5-11(9)6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyWYNIXXVMLFTZQN-UHFFFAOYSA-N
XLogP1.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxythiane 1-oxide?
The IUPAC name of 4-propan-2-yloxythiane 1-oxide (CID 121261745) is 4-propan-2-yloxythiane 1-oxide.
What is the SMILES notation for 4-propan-2-yloxythiane 1-oxide?
The canonical SMILES for 4-propan-2-yloxythiane 1-oxide is CC(C)OC1CCS(=O)CC1.
What is the InChIKey of 4-propan-2-yloxythiane 1-oxide?
The InChIKey is WYNIXXVMLFTZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-7(2)10-8-3-5-11(9)6-4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-propan-2-yloxythiane 1-oxide?
4-propan-2-yloxythiane 1-oxide has a molecular weight of 176.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxythiane 1-oxide is sourced from PubChem (CID 121261745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).