ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate

C12H20O2S3 — CID 57222486

IUPACethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate
SMILESCC=CCSSC=CCSCCC(=O)OCC
InChIInChI=1S/C12H20O2S3/c1-3-5-9-16-17-10-6-8-15-11-7-12(13)14-4-2/h3,5-6,10H,4,7-9,11H2,1-2H3
InChIKeyQWDABUWOUJGGGX-UHFFFAOYSA-N
MW292.49 g/mol
LogP4.14
Rot. Bonds10

About ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate

ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate (PubChem CID 57222486) has the molecular formula C12H20O2S3 and a molecular weight of 292.49 g/mol. Its IUPAC name is ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate
PubChem CID57222486
Molecular FormulaC12H20O2S3
Molecular Weight292.49 g/mol
Exact Mass292.06
IUPAC Nameethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate
SMILESCC=CCSSC=CCSCCC(=O)OCC
InChIInChI=1S/C12H20O2S3/c1-3-5-9-16-17-10-6-8-15-11-7-12(13)14-4-2/h3,5-6,10H,4,7-9,11H2,1-2H3
InChIKeyQWDABUWOUJGGGX-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-aminosulfanylpropanoate;hydrochloride
CID 174517212
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
ethyl tetradeca-4,8,12-trienoate
CID 141176666
ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate
CID 66228269
ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate
CID 154659479
ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate
CID 135762581
(E)-1-propylsulfanylbut-2-ene
CID 87100488
ethyl 6-ethylsulfanyl-4-oxohexanoate
CID 116504877
ethyl (Z)-3-oxo-4-[(Z)-prop-1-enyl]sulfanylhex-4-enoate
CID 143090084
diethyl 4-ethylideneheptanedioate
CID 52912519
ethyl (E)-4-propylsulfanylbut-2-enoate
CID 80545640
CID 88807470
CID 88807470

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate?
The IUPAC name of ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate (CID 57222486) is ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate?
The canonical SMILES for ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate is CC=CCSSC=CCSCCC(=O)OCC.
What is the InChIKey of ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate?
The InChIKey is QWDABUWOUJGGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S3/c1-3-5-9-16-17-10-6-8-15-11-7-12(13)14-4-2/h3,5-6,10H,4,7-9,11H2,1-2H3.
What are the key properties of ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate?
ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate has a molecular weight of 292.49 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate is sourced from PubChem (CID 57222486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).