3-sulfanylpent-4-enal

C5H8OS — CID 88930393

IUPAC3-sulfanylpent-4-enal
SMILESC=CC(S)CC=O
InChIInChI=1S/C5H8OS/c1-2-5(7)3-4-6/h2,4-5,7H,1,3H2
InChIKeyOQJSCMKPHMSHKR-UHFFFAOYSA-N
MW116.19 g/mol
LogP1.06
Rot. Bonds3

About 3-sulfanylpent-4-enal

3-sulfanylpent-4-enal (PubChem CID 88930393) has the molecular formula C5H8OS and a molecular weight of 116.19 g/mol. Its IUPAC name is 3-sulfanylpent-4-enal.

Molecular Properties

Compound Name3-sulfanylpent-4-enal
PubChem CID88930393
Molecular FormulaC5H8OS
Molecular Weight116.19 g/mol
Exact Mass116.03
IUPAC Name3-sulfanylpent-4-enal
SMILESC=CC(S)CC=O
InChIInChI=1S/C5H8OS/c1-2-5(7)3-4-6/h2,4-5,7H,1,3H2
InChIKeyOQJSCMKPHMSHKR-UHFFFAOYSA-N
XLogP1.06
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpent-4-enal?
The IUPAC name of 3-sulfanylpent-4-enal (CID 88930393) is 3-sulfanylpent-4-enal.
What is the SMILES notation for 3-sulfanylpent-4-enal?
The canonical SMILES for 3-sulfanylpent-4-enal is C=CC(S)CC=O.
What is the InChIKey of 3-sulfanylpent-4-enal?
The InChIKey is OQJSCMKPHMSHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c1-2-5(7)3-4-6/h2,4-5,7H,1,3H2.
What are the key properties of 3-sulfanylpent-4-enal?
3-sulfanylpent-4-enal has a molecular weight of 116.19 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpent-4-enal is sourced from PubChem (CID 88930393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).