1,4-oxathiane-3-carbaldehyde

C5H8O2S — CID 174418823

IUPAC1,4-oxathiane-3-carbaldehyde
SMILESO=CC1COCCS1
InChIInChI=1S/C5H8O2S/c6-3-5-4-7-1-2-8-5/h3,5H,1-2,4H2
InChIKeyRWRRLLFCUZINIT-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.32
Rot. Bonds1

About 1,4-oxathiane-3-carbaldehyde

1,4-oxathiane-3-carbaldehyde (PubChem CID 174418823) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 1,4-oxathiane-3-carbaldehyde.

Molecular Properties

Compound Name1,4-oxathiane-3-carbaldehyde
PubChem CID174418823
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name1,4-oxathiane-3-carbaldehyde
SMILESO=CC1COCCS1
InChIInChI=1S/C5H8O2S/c6-3-5-4-7-1-2-8-5/h3,5H,1-2,4H2
InChIKeyRWRRLLFCUZINIT-UHFFFAOYSA-N
XLogP0.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-oxathiane-3-carbaldehyde?
The IUPAC name of 1,4-oxathiane-3-carbaldehyde (CID 174418823) is 1,4-oxathiane-3-carbaldehyde.
What is the SMILES notation for 1,4-oxathiane-3-carbaldehyde?
The canonical SMILES for 1,4-oxathiane-3-carbaldehyde is O=CC1COCCS1.
What is the InChIKey of 1,4-oxathiane-3-carbaldehyde?
The InChIKey is RWRRLLFCUZINIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c6-3-5-4-7-1-2-8-5/h3,5H,1-2,4H2.
What are the key properties of 1,4-oxathiane-3-carbaldehyde?
1,4-oxathiane-3-carbaldehyde has a molecular weight of 132.18 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathiane-3-carbaldehyde is sourced from PubChem (CID 174418823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).