methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate

C9H12N2O2S2 — CID 10332366

IUPACmethyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate
SMILES[3H]C([3H])([3H])S/C(C)=N/C(SC)=C(\C#N)C(=O)OC
InChIInChI=1S/C9H12N2O2S2/c1-6(14-3)11-8(15-4)7(5-10)9(12)13-2/h1-4H3/b8-7-,11-6+/i3T3
InChIKeyWHURJVRCWYPGPQ-NJOJYBGASA-N
MW250.37 g/mol
LogP2.04
Rot. Bonds4

About methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate

methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate (PubChem CID 10332366) has the molecular formula C9H12N2O2S2 and a molecular weight of 250.37 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate
PubChem CID10332366
Molecular FormulaC9H12N2O2S2
Molecular Weight250.37 g/mol
Exact Mass250.06
IUPAC Namemethyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate
SMILES[3H]C([3H])([3H])S/C(C)=N/C(SC)=C(\C#N)C(=O)OC
InChIInChI=1S/C9H12N2O2S2/c1-6(14-3)11-8(15-4)7(5-10)9(12)13-2/h1-4H3/b8-7-,11-6+/i3T3
InChIKeyWHURJVRCWYPGPQ-NJOJYBGASA-N
XLogP2.04
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate with MolForge

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Related Compounds

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methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate
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methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate (CID 10332366) is methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate is [3H]C([3H])([3H])S/C(C)=N/C(SC)=C(\C#N)C(=O)OC.
What is the InChIKey of methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate?
The InChIKey is WHURJVRCWYPGPQ-NJOJYBGASA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-6(14-3)11-8(15-4)7(5-10)9(12)13-2/h1-4H3/b8-7-,11-6+/i3T3.
What are the key properties of methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate?
methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate has a molecular weight of 250.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-methylsulfanyl-3-[(E)-1-(tritritiomethylsulfanyl)ethylideneamino]prop-2-enoate is sourced from PubChem (CID 10332366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).