ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate

C8H11NO2S3 — CID 173425907

IUPACethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate
SMILESCCOC(=O)C(S)=C(S)SCCC#N
InChIInChI=1S/C8H11NO2S3/c1-2-11-7(10)6(12)8(13)14-5-3-4-9/h12-13H,2-3,5H2,1H3
InChIKeyGGYSRXHWOQWJFG-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.23
Rot. Bonds5

About ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate

ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate (PubChem CID 173425907) has the molecular formula C8H11NO2S3 and a molecular weight of 249.38 g/mol. Its IUPAC name is ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate
PubChem CID173425907
Molecular FormulaC8H11NO2S3
Molecular Weight249.38 g/mol
Exact Mass249.00
IUPAC Nameethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate
SMILESCCOC(=O)C(S)=C(S)SCCC#N
InChIInChI=1S/C8H11NO2S3/c1-2-11-7(10)6(12)8(13)14-5-3-4-9/h12-13H,2-3,5H2,1H3
InChIKeyGGYSRXHWOQWJFG-UHFFFAOYSA-N
XLogP2.23
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate (CID 173425907) is ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate is CCOC(=O)C(S)=C(S)SCCC#N.
What is the InChIKey of ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate?
The InChIKey is GGYSRXHWOQWJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S3/c1-2-11-7(10)6(12)8(13)14-5-3-4-9/h12-13H,2-3,5H2,1H3.
What are the key properties of ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate?
ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate has a molecular weight of 249.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate is sourced from PubChem (CID 173425907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).