3-sulfanylbutanal

C4H8OS — CID 527443

IUPAC3-sulfanylbutanal
SMILESCC(S)CC=O
InChIInChI=1S/C4H8OS/c1-4(6)2-3-5/h3-4,6H,2H2,1H3
InChIKeyUSJRMLZTONLKON-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.89
Rot. Bonds2

About 3-sulfanylbutanal

3-sulfanylbutanal (PubChem CID 527443) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 3-sulfanylbutanal.

Molecular Properties

Compound Name3-sulfanylbutanal
PubChem CID527443
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name3-sulfanylbutanal
SMILESCC(S)CC=O
InChIInChI=1S/C4H8OS/c1-4(6)2-3-5/h3-4,6H,2H2,1H3
InChIKeyUSJRMLZTONLKON-UHFFFAOYSA-N
XLogP0.89
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylbutanal?
The IUPAC name of 3-sulfanylbutanal (CID 527443) is 3-sulfanylbutanal.
What is the SMILES notation for 3-sulfanylbutanal?
The canonical SMILES for 3-sulfanylbutanal is CC(S)CC=O.
What is the InChIKey of 3-sulfanylbutanal?
The InChIKey is USJRMLZTONLKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-4(6)2-3-5/h3-4,6H,2H2,1H3.
What are the key properties of 3-sulfanylbutanal?
3-sulfanylbutanal has a molecular weight of 104.17 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylbutanal is sourced from PubChem (CID 527443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).