3-sulfanylpentanal

C5H10OS — CID 527447

IUPAC3-sulfanylpentanal
SMILESCCC(S)CC=O
InChIInChI=1S/C5H10OS/c1-2-5(7)3-4-6/h4-5,7H,2-3H2,1H3
InChIKeyDLKSIGNUTFOJIC-UHFFFAOYSA-N
MW118.20 g/mol
LogP1.28
Rot. Bonds3

About 3-sulfanylpentanal

3-sulfanylpentanal (PubChem CID 527447) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is 3-sulfanylpentanal.

Molecular Properties

Compound Name3-sulfanylpentanal
PubChem CID527447
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC Name3-sulfanylpentanal
SMILESCCC(S)CC=O
InChIInChI=1S/C5H10OS/c1-2-5(7)3-4-6/h4-5,7H,2-3H2,1H3
InChIKeyDLKSIGNUTFOJIC-UHFFFAOYSA-N
XLogP1.28
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 51.28
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-sulfanylpentanal?
The IUPAC name of 3-sulfanylpentanal (CID 527447) is 3-sulfanylpentanal.
What is the SMILES notation for 3-sulfanylpentanal?
The canonical SMILES for 3-sulfanylpentanal is CCC(S)CC=O.
What is the InChIKey of 3-sulfanylpentanal?
The InChIKey is DLKSIGNUTFOJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS/c1-2-5(7)3-4-6/h4-5,7H,2-3H2,1H3.
What are the key properties of 3-sulfanylpentanal?
3-sulfanylpentanal has a molecular weight of 118.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpentanal is sourced from PubChem (CID 527447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).