2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate

C12H18O4S2 — CID 23290683

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSSCCOC(=O)C(=C)C
InChIInChI=1S/C12H18O4S2/c1-9(2)11(13)15-5-7-17-18-8-6-16-12(14)10(3)4/h1,3,5-8H2,2,4H3
InChIKeyCGDNFXSLPGLMHK-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.61
Rot. Bonds9

About 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate

2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate (PubChem CID 23290683) has the molecular formula C12H18O4S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate
PubChem CID23290683
Molecular FormulaC12H18O4S2
Molecular Weight290.41 g/mol
Exact Mass290.06
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSSCCOC(=O)C(=C)C
InChIInChI=1S/C12H18O4S2/c1-9(2)11(13)15-5-7-17-18-8-6-16-12(14)10(3)4/h1,3,5-8H2,2,4H3
InChIKeyCGDNFXSLPGLMHK-UHFFFAOYSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.61
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate (CID 23290683) is 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSSCCOC(=O)C(=C)C.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate?
The InChIKey is CGDNFXSLPGLMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S2/c1-9(2)11(13)15-5-7-17-18-8-6-16-12(14)10(3)4/h1,3,5-8H2,2,4H3.
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate?
2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate has a molecular weight of 290.41 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 23290683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).