2-(propan-2-yloxymethyl)thiirane

C6H12OS — CID 11007949

IUPAC2-(propan-2-yloxymethyl)thiirane
SMILESCC(C)OCC1CS1
InChIInChI=1S/C6H12OS/c1-5(2)7-3-6-4-8-6/h5-6H,3-4H2,1-2H3
InChIKeyCJWRLDCLBWCYGP-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.53
Rot. Bonds3

About 2-(propan-2-yloxymethyl)thiirane

2-(propan-2-yloxymethyl)thiirane (PubChem CID 11007949) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-(propan-2-yloxymethyl)thiirane.

Molecular Properties

Compound Name2-(propan-2-yloxymethyl)thiirane
PubChem CID11007949
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2-(propan-2-yloxymethyl)thiirane
SMILESCC(C)OCC1CS1
InChIInChI=1S/C6H12OS/c1-5(2)7-3-6-4-8-6/h5-6H,3-4H2,1-2H3
InChIKeyCJWRLDCLBWCYGP-UHFFFAOYSA-N
XLogP1.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-yloxymethyl)thiirane?
The IUPAC name of 2-(propan-2-yloxymethyl)thiirane (CID 11007949) is 2-(propan-2-yloxymethyl)thiirane.
What is the SMILES notation for 2-(propan-2-yloxymethyl)thiirane?
The canonical SMILES for 2-(propan-2-yloxymethyl)thiirane is CC(C)OCC1CS1.
What is the InChIKey of 2-(propan-2-yloxymethyl)thiirane?
The InChIKey is CJWRLDCLBWCYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-5(2)7-3-6-4-8-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(propan-2-yloxymethyl)thiirane?
2-(propan-2-yloxymethyl)thiirane has a molecular weight of 132.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-yloxymethyl)thiirane is sourced from PubChem (CID 11007949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).