3-oxo-2-sulfanylbutanal

C4H6O2S — CID 18759412

IUPAC3-oxo-2-sulfanylbutanal
SMILESCC(=O)C(S)C=O
InChIInChI=1S/C4H6O2S/c1-3(6)4(7)2-5/h2,4,7H,1H3
InChIKeyIEDPYBQHYLWNNQ-UHFFFAOYSA-N
MW118.16 g/mol
LogP0.07
Rot. Bonds2

About 3-oxo-2-sulfanylbutanal

3-oxo-2-sulfanylbutanal (PubChem CID 18759412) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is 3-oxo-2-sulfanylbutanal.

Molecular Properties

Compound Name3-oxo-2-sulfanylbutanal
PubChem CID18759412
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Name3-oxo-2-sulfanylbutanal
SMILESCC(=O)C(S)C=O
InChIInChI=1S/C4H6O2S/c1-3(6)4(7)2-5/h2,4,7H,1H3
InChIKeyIEDPYBQHYLWNNQ-UHFFFAOYSA-N
XLogP0.07
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 130026344
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CID 162111021
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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-sulfanylbutanal?
The IUPAC name of 3-oxo-2-sulfanylbutanal (CID 18759412) is 3-oxo-2-sulfanylbutanal.
What is the SMILES notation for 3-oxo-2-sulfanylbutanal?
The canonical SMILES for 3-oxo-2-sulfanylbutanal is CC(=O)C(S)C=O.
What is the InChIKey of 3-oxo-2-sulfanylbutanal?
The InChIKey is IEDPYBQHYLWNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S/c1-3(6)4(7)2-5/h2,4,7H,1H3.
What are the key properties of 3-oxo-2-sulfanylbutanal?
3-oxo-2-sulfanylbutanal has a molecular weight of 118.16 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-sulfanylbutanal is sourced from PubChem (CID 18759412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).