3-(propan-2-yloxymethyl)thiazetidine 1-oxide

C6H13NO2S — CID 176568564

IUPAC3-(propan-2-yloxymethyl)thiazetidine 1-oxide
SMILESCC(C)OCC1CS(=O)N1
InChIInChI=1S/C6H13NO2S/c1-5(2)9-3-6-4-10(8)7-6/h5-7H,3-4H2,1-2H3
InChIKeyTWMVBVDQNMWVDB-UHFFFAOYSA-N
MW163.24 g/mol
LogP0.05
Rot. Bonds3

About 3-(propan-2-yloxymethyl)thiazetidine 1-oxide

3-(propan-2-yloxymethyl)thiazetidine 1-oxide (PubChem CID 176568564) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is 3-(propan-2-yloxymethyl)thiazetidine 1-oxide.

Molecular Properties

Compound Name3-(propan-2-yloxymethyl)thiazetidine 1-oxide
PubChem CID176568564
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name3-(propan-2-yloxymethyl)thiazetidine 1-oxide
SMILESCC(C)OCC1CS(=O)N1
InChIInChI=1S/C6H13NO2S/c1-5(2)9-3-6-4-10(8)7-6/h5-7H,3-4H2,1-2H3
InChIKeyTWMVBVDQNMWVDB-UHFFFAOYSA-N
XLogP0.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-yloxymethyl)thiazetidine 1-oxide?
The IUPAC name of 3-(propan-2-yloxymethyl)thiazetidine 1-oxide (CID 176568564) is 3-(propan-2-yloxymethyl)thiazetidine 1-oxide.
What is the SMILES notation for 3-(propan-2-yloxymethyl)thiazetidine 1-oxide?
The canonical SMILES for 3-(propan-2-yloxymethyl)thiazetidine 1-oxide is CC(C)OCC1CS(=O)N1.
What is the InChIKey of 3-(propan-2-yloxymethyl)thiazetidine 1-oxide?
The InChIKey is TWMVBVDQNMWVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-5(2)9-3-6-4-10(8)7-6/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(propan-2-yloxymethyl)thiazetidine 1-oxide?
3-(propan-2-yloxymethyl)thiazetidine 1-oxide has a molecular weight of 163.24 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-yloxymethyl)thiazetidine 1-oxide is sourced from PubChem (CID 176568564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).