2-(prop-2-enyldisulfanyl)ethyl propanoate

C8H14O2S2 — CID 118611969

IUPAC2-(prop-2-enyldisulfanyl)ethyl propanoate
SMILESC=CCSSCCOC(=O)CC
InChIInChI=1S/C8H14O2S2/c1-3-6-11-12-7-5-10-8(9)4-2/h3H,1,4-7H2,2H3
InChIKeyDHISCGWWYRHALD-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.51
Rot. Bonds7

About 2-(prop-2-enyldisulfanyl)ethyl propanoate

2-(prop-2-enyldisulfanyl)ethyl propanoate (PubChem CID 118611969) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-(prop-2-enyldisulfanyl)ethyl propanoate.

Molecular Properties

Compound Name2-(prop-2-enyldisulfanyl)ethyl propanoate
PubChem CID118611969
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name2-(prop-2-enyldisulfanyl)ethyl propanoate
SMILESC=CCSSCCOC(=O)CC
InChIInChI=1S/C8H14O2S2/c1-3-6-11-12-7-5-10-8(9)4-2/h3H,1,4-7H2,2H3
InChIKeyDHISCGWWYRHALD-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enyldisulfanyl)ethyl propanoate?
The IUPAC name of 2-(prop-2-enyldisulfanyl)ethyl propanoate (CID 118611969) is 2-(prop-2-enyldisulfanyl)ethyl propanoate.
What is the SMILES notation for 2-(prop-2-enyldisulfanyl)ethyl propanoate?
The canonical SMILES for 2-(prop-2-enyldisulfanyl)ethyl propanoate is C=CCSSCCOC(=O)CC.
What is the InChIKey of 2-(prop-2-enyldisulfanyl)ethyl propanoate?
The InChIKey is DHISCGWWYRHALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-3-6-11-12-7-5-10-8(9)4-2/h3H,1,4-7H2,2H3.
What are the key properties of 2-(prop-2-enyldisulfanyl)ethyl propanoate?
2-(prop-2-enyldisulfanyl)ethyl propanoate has a molecular weight of 206.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enyldisulfanyl)ethyl propanoate is sourced from PubChem (CID 118611969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).