propanethial

C3H5S+ — CID 101229127

IUPACpropanethial
SMILES[CH2+]CC=S
InChIInChI=1S/C3H5S/c1-2-3-4/h3H,1-2H2/q+1
InChIKeyBNAHDIIPGABJRG-UHFFFAOYSA-N
MW73.14 g/mol
LogP1.21
Rot. Bonds1

About propanethial

propanethial (PubChem CID 101229127) has the molecular formula C3H5S+ and a molecular weight of 73.14 g/mol. Its IUPAC name is propanethial.

Molecular Properties

Compound Namepropanethial
PubChem CID101229127
Molecular FormulaC3H5S+
Molecular Weight73.14 g/mol
Exact Mass73.01
IUPAC Namepropanethial
SMILES[CH2+]CC=S
InChIInChI=1S/C3H5S/c1-2-3-4/h3H,1-2H2/q+1
InChIKeyBNAHDIIPGABJRG-UHFFFAOYSA-N
XLogP1.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50073.14
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propanethial?
The IUPAC name of propanethial (CID 101229127) is propanethial.
What is the SMILES notation for propanethial?
The canonical SMILES for propanethial is [CH2+]CC=S.
What is the InChIKey of propanethial?
The InChIKey is BNAHDIIPGABJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5S/c1-2-3-4/h3H,1-2H2/q+1.
What are the key properties of propanethial?
propanethial has a molecular weight of 73.14 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propanethial is sourced from PubChem (CID 101229127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).