propa-1,2-dienyl 3-sulfanylpropanoate

C6H8O2S — CID 88558629

IUPACpropa-1,2-dienyl 3-sulfanylpropanoate
SMILESC=C=COC(=O)CCS
InChIInChI=1S/C6H8O2S/c1-2-4-8-6(7)3-5-9/h4,9H,1,3,5H2
InChIKeyACGQWTTYTPKYQQ-UHFFFAOYSA-N
MW144.19 g/mol
LogP1.15
Rot. Bonds3

About propa-1,2-dienyl 3-sulfanylpropanoate

propa-1,2-dienyl 3-sulfanylpropanoate (PubChem CID 88558629) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is propa-1,2-dienyl 3-sulfanylpropanoate.

Molecular Properties

Compound Namepropa-1,2-dienyl 3-sulfanylpropanoate
PubChem CID88558629
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Namepropa-1,2-dienyl 3-sulfanylpropanoate
SMILESC=C=COC(=O)CCS
InChIInChI=1S/C6H8O2S/c1-2-4-8-6(7)3-5-9/h4,9H,1,3,5H2
InChIKeyACGQWTTYTPKYQQ-UHFFFAOYSA-N
XLogP1.15
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propa-1,2-dienyl 3-sulfanylpropanoate?
The IUPAC name of propa-1,2-dienyl 3-sulfanylpropanoate (CID 88558629) is propa-1,2-dienyl 3-sulfanylpropanoate.
What is the SMILES notation for propa-1,2-dienyl 3-sulfanylpropanoate?
The canonical SMILES for propa-1,2-dienyl 3-sulfanylpropanoate is C=C=COC(=O)CCS.
What is the InChIKey of propa-1,2-dienyl 3-sulfanylpropanoate?
The InChIKey is ACGQWTTYTPKYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c1-2-4-8-6(7)3-5-9/h4,9H,1,3,5H2.
What are the key properties of propa-1,2-dienyl 3-sulfanylpropanoate?
propa-1,2-dienyl 3-sulfanylpropanoate has a molecular weight of 144.19 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propa-1,2-dienyl 3-sulfanylpropanoate is sourced from PubChem (CID 88558629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).