ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate

C7H12O2S2 — CID 14853609

IUPACethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate
SMILESC/C=C/SSCC(=O)OCC
InChIInChI=1S/C7H12O2S2/c1-3-5-10-11-6-7(8)9-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyIJWQEVUAZCYWJQ-HWKANZROSA-N
MW192.30 g/mol
LogP2.46
Rot. Bonds5

About ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate

ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate (PubChem CID 14853609) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate
PubChem CID14853609
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Nameethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate
SMILESC/C=C/SSCC(=O)OCC
InChIInChI=1S/C7H12O2S2/c1-3-5-10-11-6-7(8)9-4-2/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyIJWQEVUAZCYWJQ-HWKANZROSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.46
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'}

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Related Compounds

Ethyl 3-(prop-2-enyldisulfanyl)propanoate
CID 127050045
Ethyl [(prop-2-en-1-yl)sulfanyl]acetate
CID 12717294
Methyl 3-(prop-2-enyldisulfanyl)propanoate
CID 178327561
Allyl-3-Mercaptopropionate Thioacetate
CID 20097436
Bis(prop-1-ene);2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
CID 87066183
Prop-1-ene;2-(2-sulfanylacetyl)oxyethyl 2-sulfanylacetate
CID 87421839
[(E)-prop-1-enyl] 2-sulfanylacetate
CID 87590908
1-Sulfanylprop-2-enyl acetate
CID 88596158
[(E)-3-sulfanylprop-2-enyl] acetate
CID 88596159
2-(Prop-2-enyldisulfanyl)ethyl acetate
CID 90341372
Prop-1-enyl 2-sulfanylacetate
CID 90848179
(2-Acetyloxyethyldisulfanyl) prop-2-enoate
CID 118332719

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate?
The IUPAC name of ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate (CID 14853609) is ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate is C/C=C/SSCC(=O)OCC.
What is the InChIKey of ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate?
The InChIKey is IJWQEVUAZCYWJQ-HWKANZROSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-3-5-10-11-6-7(8)9-4-2/h3,5H,4,6H2,1-2H3/b5-3+.
What are the key properties of ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate?
ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate has a molecular weight of 192.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-prop-1-enyl]disulfanyl]acetate is sourced from PubChem (CID 14853609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).