ethyl 3-(prop-2-enyldisulfanyl)propanoate

C8H14O2S2 — CID 127050045

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

About ethyl 3-(prop-2-enyldisulfanyl)propanoate

ethyl 3-(prop-2-enyldisulfanyl)propanoate (PubChem CID 127050045) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is ethyl 3-(prop-2-enyldisulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(prop-2-enyldisulfanyl)propanoate
PubChem CID127050045
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Nameethyl 3-(prop-2-enyldisulfanyl)propanoate
SMILESC=CCSSCCC(=O)OCC
InChIInChI=1S/C8H14O2S2/c1-3-6-11-12-7-5-8(9)10-4-2/h3H,1,4-7H2,2H3
InChIKeyMQHAHHFFBKOBGP-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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Related Compounds

Ethyl 3-(allylsulfanyl)propanoate
CID 534256
Prop-2-en-1-yl 2-sulfanylpropanoate
CID 548368
Ethyl 2-prop-2-enylsulfanylpropanoate
CID 75790741
Methyl 3-(prop-2-enyldisulfanyl)propanoate
CID 178327561
Propionic acid, 3-(allylthio)-, propyl ester
CID 534489
ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate
CID 14853609
Allyl-3-Mercaptopropionate Thioacetate
CID 20097436
Ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate
CID 57222486
2-Allylsulfanyl-2-methyl-propionic acid ethyl ester
CID 57866374
Prop-2-enyl 3-[(3-oxo-3-prop-2-enoxypropyl)disulfanyl]propanoate
CID 85774407
Bis(prop-1-ene);2-(3-sulfanylpropanoyloxy)ethyl 3-sulfanylpropanoate
CID 87065931
Bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
CID 87066183

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(prop-2-enyldisulfanyl)propanoate?
The IUPAC name of ethyl 3-(prop-2-enyldisulfanyl)propanoate (CID 127050045) is ethyl 3-(prop-2-enyldisulfanyl)propanoate.
What is the SMILES notation for ethyl 3-(prop-2-enyldisulfanyl)propanoate?
The canonical SMILES for ethyl 3-(prop-2-enyldisulfanyl)propanoate is C=CCSSCCC(=O)OCC.
What is the InChIKey of ethyl 3-(prop-2-enyldisulfanyl)propanoate?
The InChIKey is MQHAHHFFBKOBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-3-6-11-12-7-5-8(9)10-4-2/h3H,1,4-7H2,2H3.
What are the key properties of ethyl 3-(prop-2-enyldisulfanyl)propanoate?
ethyl 3-(prop-2-enyldisulfanyl)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 ethyl 3-(prop-2-enyldisulfanyl)propanoate is sourced from PubChem (CID 127050045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).