3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane

C13H24O2S — CID 170077499

IUPAC3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane
SMILESCC(C)C1COCC(SC2CCOCC2)C1
InChIInChI=1S/C13H24O2S/c1-10(2)11-7-13(9-15-8-11)16-12-3-5-14-6-4-12/h10-13H,3-9H2,1-2H3
InChIKeyBDUXUXYKJDSADE-UHFFFAOYSA-N
MW244.40 g/mol
LogP2.96
Rot. Bonds3

About 3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane

3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane (PubChem CID 170077499) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane.

Molecular Properties

Compound Name3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane
PubChem CID170077499
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane
SMILESCC(C)C1COCC(SC2CCOCC2)C1
InChIInChI=1S/C13H24O2S/c1-10(2)11-7-13(9-15-8-11)16-12-3-5-14-6-4-12/h10-13H,3-9H2,1-2H3
InChIKeyBDUXUXYKJDSADE-UHFFFAOYSA-N
XLogP2.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane?
The IUPAC name of 3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane (CID 170077499) is 3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane.
What is the SMILES notation for 3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane?
The canonical SMILES for 3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane is CC(C)C1COCC(SC2CCOCC2)C1.
What is the InChIKey of 3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane?
The InChIKey is BDUXUXYKJDSADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-10(2)11-7-13(9-15-8-11)16-12-3-5-14-6-4-12/h10-13H,3-9H2,1-2H3.
What are the key properties of 3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane?
3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane has a molecular weight of 244.40 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylsulfanyl)-5-propan-2-yloxane is sourced from PubChem (CID 170077499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).