propyl 3-oxopropanedithioate

C6H10OS2 — CID 89244532

IUPACpropyl 3-oxopropanedithioate
SMILESCCCSC(=S)CC=O
InChIInChI=1S/C6H10OS2/c1-2-5-9-6(8)3-4-7/h4H,2-3,5H2,1H3
InChIKeyKZQKEVOKIJKQTM-UHFFFAOYSA-N
MW162.28 g/mol
LogP2.05
Rot. Bonds4

About propyl 3-oxopropanedithioate

propyl 3-oxopropanedithioate (PubChem CID 89244532) has the molecular formula C6H10OS2 and a molecular weight of 162.28 g/mol. Its IUPAC name is propyl 3-oxopropanedithioate.

Molecular Properties

Compound Namepropyl 3-oxopropanedithioate
PubChem CID89244532
Molecular FormulaC6H10OS2
Molecular Weight162.28 g/mol
Exact Mass162.02
IUPAC Namepropyl 3-oxopropanedithioate
SMILESCCCSC(=S)CC=O
InChIInChI=1S/C6H10OS2/c1-2-5-9-6(8)3-4-7/h4H,2-3,5H2,1H3
InChIKeyKZQKEVOKIJKQTM-UHFFFAOYSA-N
XLogP2.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 3-oxopropanedithioate?
The IUPAC name of propyl 3-oxopropanedithioate (CID 89244532) is propyl 3-oxopropanedithioate.
What is the SMILES notation for propyl 3-oxopropanedithioate?
The canonical SMILES for propyl 3-oxopropanedithioate is CCCSC(=S)CC=O.
What is the InChIKey of propyl 3-oxopropanedithioate?
The InChIKey is KZQKEVOKIJKQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS2/c1-2-5-9-6(8)3-4-7/h4H,2-3,5H2,1H3.
What are the key properties of propyl 3-oxopropanedithioate?
propyl 3-oxopropanedithioate has a molecular weight of 162.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-oxopropanedithioate is sourced from PubChem (CID 89244532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).