2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid

C8H11NO2S2 — CID 172763710

IUPAC2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid
SMILESCCSC(SCC)=C(C#N)C(=O)O
InChIInChI=1S/C8H11NO2S2/c1-3-12-8(13-4-2)6(5-9)7(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyMAMMYDWKSNRRRG-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.31
Rot. Bonds5

About 2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid

2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid (PubChem CID 172763710) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid
PubChem CID172763710
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Name2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid
SMILESCCSC(SCC)=C(C#N)C(=O)O
InChIInChI=1S/C8H11NO2S2/c1-3-12-8(13-4-2)6(5-9)7(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyMAMMYDWKSNRRRG-UHFFFAOYSA-N
XLogP2.31
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid (CID 172763710) is 2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid is CCSC(SCC)=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid?
The InChIKey is MAMMYDWKSNRRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-3-12-8(13-4-2)6(5-9)7(10)11/h3-4H2,1-2H3,(H,10,11).
What are the key properties of 2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid?
2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid has a molecular weight of 217.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid is sourced from PubChem (CID 172763710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).