2-(propan-2-yloxymethyl)-1,4-oxathiine

C8H12O2S — CID 68974645

IUPAC2-(propan-2-yloxymethyl)-1,4-oxathiine
SMILESCC(C)OCC1=CSC=CO1
InChIInChI=1S/C8H12O2S/c1-7(2)10-5-8-6-11-4-3-9-8/h3-4,6-7H,5H2,1-2H3
InChIKeyYSEJWVVLISCUFA-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.49
Rot. Bonds3

About 2-(propan-2-yloxymethyl)-1,4-oxathiine

2-(propan-2-yloxymethyl)-1,4-oxathiine (PubChem CID 68974645) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-(propan-2-yloxymethyl)-1,4-oxathiine.

Molecular Properties

Compound Name2-(propan-2-yloxymethyl)-1,4-oxathiine
PubChem CID68974645
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name2-(propan-2-yloxymethyl)-1,4-oxathiine
SMILESCC(C)OCC1=CSC=CO1
InChIInChI=1S/C8H12O2S/c1-7(2)10-5-8-6-11-4-3-9-8/h3-4,6-7H,5H2,1-2H3
InChIKeyYSEJWVVLISCUFA-UHFFFAOYSA-N
XLogP2.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-yloxymethyl)-1,4-oxathiine?
The IUPAC name of 2-(propan-2-yloxymethyl)-1,4-oxathiine (CID 68974645) is 2-(propan-2-yloxymethyl)-1,4-oxathiine.
What is the SMILES notation for 2-(propan-2-yloxymethyl)-1,4-oxathiine?
The canonical SMILES for 2-(propan-2-yloxymethyl)-1,4-oxathiine is CC(C)OCC1=CSC=CO1.
What is the InChIKey of 2-(propan-2-yloxymethyl)-1,4-oxathiine?
The InChIKey is YSEJWVVLISCUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-7(2)10-5-8-6-11-4-3-9-8/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2-(propan-2-yloxymethyl)-1,4-oxathiine?
2-(propan-2-yloxymethyl)-1,4-oxathiine has a molecular weight of 172.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-yloxymethyl)-1,4-oxathiine is sourced from PubChem (CID 68974645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).