ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate

C7H9NO2S2 — CID 71410896

IUPACethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate
SMILESCCOC(=O)C(S)=C(C#N)SC
InChIInChI=1S/C7H9NO2S2/c1-3-10-7(9)6(11)5(4-8)12-2/h11H,3H2,1-2H3
InChIKeyDXUDWVFXZZRVKW-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.58
Rot. Bonds3

About ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate

ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate (PubChem CID 71410896) has the molecular formula C7H9NO2S2 and a molecular weight of 203.29 g/mol. Its IUPAC name is ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate
PubChem CID71410896
Molecular FormulaC7H9NO2S2
Molecular Weight203.29 g/mol
Exact Mass203.01
IUPAC Nameethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate
SMILESCCOC(=O)C(S)=C(C#N)SC
InChIInChI=1S/C7H9NO2S2/c1-3-10-7(9)6(11)5(4-8)12-2/h11H,3H2,1-2H3
InChIKeyDXUDWVFXZZRVKW-UHFFFAOYSA-N
XLogP1.58
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-cyanoethylsulfanyl)-2,3-bis(sulfanyl)prop-2-enoate
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ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
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ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
diethyl 2-cyano-3-hydroxybut-2-enedioate
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ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid
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CID 159370772
CID 159370772
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate
CID 12531499
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate?
The IUPAC name of ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate (CID 71410896) is ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate.
What is the SMILES notation for ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate?
The canonical SMILES for ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate is CCOC(=O)C(S)=C(C#N)SC.
What is the InChIKey of ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate?
The InChIKey is DXUDWVFXZZRVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S2/c1-3-10-7(9)6(11)5(4-8)12-2/h11H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate?
ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate has a molecular weight of 203.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-methylsulfanyl-2-sulfanylprop-2-enoate is sourced from PubChem (CID 71410896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).