2-oxopropanethial

C3H4OS — CID 18364311

IUPAC2-oxopropanethial
SMILESCC(=O)C=S
InChIInChI=1S/C3H4OS/c1-3(4)2-5/h2H,1H3
InChIKeyUDJRRTLNYAVBKG-UHFFFAOYSA-N
MW88.13 g/mol
LogP0.58
Rot. Bonds1

About 2-oxopropanethial

2-oxopropanethial (PubChem CID 18364311) has the molecular formula C3H4OS and a molecular weight of 88.13 g/mol. Its IUPAC name is 2-oxopropanethial.

Molecular Properties

Compound Name2-oxopropanethial
PubChem CID18364311
Molecular FormulaC3H4OS
Molecular Weight88.13 g/mol
Exact Mass88.00
IUPAC Name2-oxopropanethial
SMILESCC(=O)C=S
InChIInChI=1S/C3H4OS/c1-3(4)2-5/h2H,1H3
InChIKeyUDJRRTLNYAVBKG-UHFFFAOYSA-N
XLogP0.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.13
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropanethial?
The IUPAC name of 2-oxopropanethial (CID 18364311) is 2-oxopropanethial.
What is the SMILES notation for 2-oxopropanethial?
The canonical SMILES for 2-oxopropanethial is CC(=O)C=S.
What is the InChIKey of 2-oxopropanethial?
The InChIKey is UDJRRTLNYAVBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4OS/c1-3(4)2-5/h2H,1H3.
What are the key properties of 2-oxopropanethial?
2-oxopropanethial has a molecular weight of 88.13 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropanethial is sourced from PubChem (CID 18364311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).