4-(3-methylpentan-3-yloxy)thiane

C11H22OS — CID 130319144

IUPAC4-(3-methylpentan-3-yloxy)thiane
SMILESCCC(C)(CC)OC1CCSCC1
InChIInChI=1S/C11H22OS/c1-4-11(3,5-2)12-10-6-8-13-9-7-10/h10H,4-9H2,1-3H3
InChIKeyADERUJDXQWUMNH-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.48
Rot. Bonds4

About 4-(3-methylpentan-3-yloxy)thiane

4-(3-methylpentan-3-yloxy)thiane (PubChem CID 130319144) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 4-(3-methylpentan-3-yloxy)thiane.

Molecular Properties

Compound Name4-(3-methylpentan-3-yloxy)thiane
PubChem CID130319144
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name4-(3-methylpentan-3-yloxy)thiane
SMILESCCC(C)(CC)OC1CCSCC1
InChIInChI=1S/C11H22OS/c1-4-11(3,5-2)12-10-6-8-13-9-7-10/h10H,4-9H2,1-3H3
InChIKeyADERUJDXQWUMNH-UHFFFAOYSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpentan-3-yloxy)thiane?
The IUPAC name of 4-(3-methylpentan-3-yloxy)thiane (CID 130319144) is 4-(3-methylpentan-3-yloxy)thiane.
What is the SMILES notation for 4-(3-methylpentan-3-yloxy)thiane?
The canonical SMILES for 4-(3-methylpentan-3-yloxy)thiane is CCC(C)(CC)OC1CCSCC1.
What is the InChIKey of 4-(3-methylpentan-3-yloxy)thiane?
The InChIKey is ADERUJDXQWUMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-4-11(3,5-2)12-10-6-8-13-9-7-10/h10H,4-9H2,1-3H3.
What are the key properties of 4-(3-methylpentan-3-yloxy)thiane?
4-(3-methylpentan-3-yloxy)thiane has a molecular weight of 202.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpentan-3-yloxy)thiane is sourced from PubChem (CID 130319144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).