(2-acetyloxyethyldisulfanyl) prop-2-enoate

C7H10O4S2 — CID 118332719

IUPAC(2-acetyloxyethyldisulfanyl) prop-2-enoate
SMILESC=CC(=O)OSSCCOC(C)=O
InChIInChI=1S/C7H10O4S2/c1-3-7(9)11-13-12-5-4-10-6(2)8/h3H,1,4-5H2,2H3
InChIKeyAUNFLLKUMGAZFQ-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.58
Rot. Bonds6

About (2-acetyloxyethyldisulfanyl) prop-2-enoate

(2-acetyloxyethyldisulfanyl) prop-2-enoate (PubChem CID 118332719) has the molecular formula C7H10O4S2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (2-acetyloxyethyldisulfanyl) prop-2-enoate.

Molecular Properties

Compound Name(2-acetyloxyethyldisulfanyl) prop-2-enoate
PubChem CID118332719
Molecular FormulaC7H10O4S2
Molecular Weight222.29 g/mol
Exact Mass222.00
IUPAC Name(2-acetyloxyethyldisulfanyl) prop-2-enoate
SMILESC=CC(=O)OSSCCOC(C)=O
InChIInChI=1S/C7H10O4S2/c1-3-7(9)11-13-12-5-4-10-6(2)8/h3H,1,4-5H2,2H3
InChIKeyAUNFLLKUMGAZFQ-UHFFFAOYSA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxyethyldisulfanyl) prop-2-enoate?
The IUPAC name of (2-acetyloxyethyldisulfanyl) prop-2-enoate (CID 118332719) is (2-acetyloxyethyldisulfanyl) prop-2-enoate.
What is the SMILES notation for (2-acetyloxyethyldisulfanyl) prop-2-enoate?
The canonical SMILES for (2-acetyloxyethyldisulfanyl) prop-2-enoate is C=CC(=O)OSSCCOC(C)=O.
What is the InChIKey of (2-acetyloxyethyldisulfanyl) prop-2-enoate?
The InChIKey is AUNFLLKUMGAZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S2/c1-3-7(9)11-13-12-5-4-10-6(2)8/h3H,1,4-5H2,2H3.
What are the key properties of (2-acetyloxyethyldisulfanyl) prop-2-enoate?
(2-acetyloxyethyldisulfanyl) prop-2-enoate has a molecular weight of 222.29 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxyethyldisulfanyl) prop-2-enoate is sourced from PubChem (CID 118332719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).