pent-4-ynethial

C5H6S — CID 23366159

IUPACpent-4-ynethial
SMILESC#CCCC=S
InChIInChI=1S/C5H6S/c1-2-3-4-5-6/h1,5H,3-4H2
InChIKeyAXKMGDWBZMNACQ-UHFFFAOYSA-N
MW98.17 g/mol
LogP1.40
Rot. Bonds2

About pent-4-ynethial

pent-4-ynethial (PubChem CID 23366159) has the molecular formula C5H6S and a molecular weight of 98.17 g/mol. Its IUPAC name is pent-4-ynethial.

Molecular Properties

Compound Namepent-4-ynethial
PubChem CID23366159
Molecular FormulaC5H6S
Molecular Weight98.17 g/mol
Exact Mass98.02
IUPAC Namepent-4-ynethial
SMILESC#CCCC=S
InChIInChI=1S/C5H6S/c1-2-3-4-5-6/h1,5H,3-4H2
InChIKeyAXKMGDWBZMNACQ-UHFFFAOYSA-N
XLogP1.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.17
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pent-4-ynethial?
The IUPAC name of pent-4-ynethial (CID 23366159) is pent-4-ynethial.
What is the SMILES notation for pent-4-ynethial?
The canonical SMILES for pent-4-ynethial is C#CCCC=S.
What is the InChIKey of pent-4-ynethial?
The InChIKey is AXKMGDWBZMNACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6S/c1-2-3-4-5-6/h1,5H,3-4H2.
What are the key properties of pent-4-ynethial?
pent-4-ynethial has a molecular weight of 98.17 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ynethial is sourced from PubChem (CID 23366159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).