2-(thiiran-2-yl)acetaldehyde

C4H6OS — CID 173123959

IUPAC2-(thiiran-2-yl)acetaldehyde
SMILESO=CCC1CS1
InChIInChI=1S/C4H6OS/c5-2-1-4-3-6-4/h2,4H,1,3H2
InChIKeyOQSDUEHYZCQZSP-UHFFFAOYSA-N
MW102.16 g/mol
LogP0.69
Rot. Bonds2

About 2-(thiiran-2-yl)acetaldehyde

2-(thiiran-2-yl)acetaldehyde (PubChem CID 173123959) has the molecular formula C4H6OS and a molecular weight of 102.16 g/mol. Its IUPAC name is 2-(thiiran-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(thiiran-2-yl)acetaldehyde
PubChem CID173123959
Molecular FormulaC4H6OS
Molecular Weight102.16 g/mol
Exact Mass102.01
IUPAC Name2-(thiiran-2-yl)acetaldehyde
SMILESO=CCC1CS1
InChIInChI=1S/C4H6OS/c5-2-1-4-3-6-4/h2,4H,1,3H2
InChIKeyOQSDUEHYZCQZSP-UHFFFAOYSA-N
XLogP0.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(thiiran-2-yl)acetaldehyde?
The IUPAC name of 2-(thiiran-2-yl)acetaldehyde (CID 173123959) is 2-(thiiran-2-yl)acetaldehyde.
What is the SMILES notation for 2-(thiiran-2-yl)acetaldehyde?
The canonical SMILES for 2-(thiiran-2-yl)acetaldehyde is O=CCC1CS1.
What is the InChIKey of 2-(thiiran-2-yl)acetaldehyde?
The InChIKey is OQSDUEHYZCQZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6OS/c5-2-1-4-3-6-4/h2,4H,1,3H2.
What are the key properties of 2-(thiiran-2-yl)acetaldehyde?
2-(thiiran-2-yl)acetaldehyde has a molecular weight of 102.16 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiiran-2-yl)acetaldehyde is sourced from PubChem (CID 173123959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).