2-(octyldisulfanyl)ethyl prop-2-enoate

C13H24O2S2 — CID 155643744

IUPAC2-(octyldisulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCSSCCCCCCCC
InChIInChI=1S/C13H24O2S2/c1-3-5-6-7-8-9-11-16-17-12-10-15-13(14)4-2/h4H,2-3,5-12H2,1H3
InChIKeyMKXBNKDJOPAHIG-UHFFFAOYSA-N
MW276.47 g/mol
LogP4.46
Rot. Bonds12

About 2-(octyldisulfanyl)ethyl prop-2-enoate

2-(octyldisulfanyl)ethyl prop-2-enoate (PubChem CID 155643744) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 2-(octyldisulfanyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(octyldisulfanyl)ethyl prop-2-enoate
PubChem CID155643744
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC Name2-(octyldisulfanyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCSSCCCCCCCC
InChIInChI=1S/C13H24O2S2/c1-3-5-6-7-8-9-11-16-17-12-10-15-13(14)4-2/h4H,2-3,5-12H2,1H3
InChIKeyMKXBNKDJOPAHIG-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 54.46
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(undecyldisulfanyl)ethyl prop-2-enoate
CID 163198886
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
2-(2-methoxyethyldisulfanyl)ethyl prop-2-enoate
CID 139453919
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168

Frequently Asked Questions

What is the IUPAC name of 2-(octyldisulfanyl)ethyl prop-2-enoate?
The IUPAC name of 2-(octyldisulfanyl)ethyl prop-2-enoate (CID 155643744) is 2-(octyldisulfanyl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(octyldisulfanyl)ethyl prop-2-enoate?
The canonical SMILES for 2-(octyldisulfanyl)ethyl prop-2-enoate is C=CC(=O)OCCSSCCCCCCCC.
What is the InChIKey of 2-(octyldisulfanyl)ethyl prop-2-enoate?
The InChIKey is MKXBNKDJOPAHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S2/c1-3-5-6-7-8-9-11-16-17-12-10-15-13(14)4-2/h4H,2-3,5-12H2,1H3.
What are the key properties of 2-(octyldisulfanyl)ethyl prop-2-enoate?
2-(octyldisulfanyl)ethyl prop-2-enoate has a molecular weight of 276.47 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octyldisulfanyl)ethyl prop-2-enoate is sourced from PubChem (CID 155643744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).