ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate

C13H19NO3S — CID 164914113

IUPACethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate
SMILESCCOC(=O)C1C=C=C(/C=N/S(=O)C(C)(C)C)C1
InChIInChI=1S/C13H19NO3S/c1-5-17-12(15)11-7-6-10(8-11)9-14-18(16)13(2,3)4/h7,9,11H,5,8H2,1-4H3/b14-9+
InChIKeyNANFKRWEALKJEM-NTEUORMPSA-N
MW269.37 g/mol
LogP2.18
Rot. Bonds4

About ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate

ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate (PubChem CID 164914113) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate
PubChem CID164914113
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nameethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate
SMILESCCOC(=O)C1C=C=C(/C=N/S(=O)C(C)(C)C)C1
InChIInChI=1S/C13H19NO3S/c1-5-17-12(15)11-7-6-10(8-11)9-14-18(16)13(2,3)4/h7,9,11H,5,8H2,1-4H3/b14-9+
InChIKeyNANFKRWEALKJEM-NTEUORMPSA-N
XLogP2.18
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate (CID 164914113) is ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate is CCOC(=O)C1C=C=C(/C=N/S(=O)C(C)(C)C)C1.
What is the InChIKey of ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate?
The InChIKey is NANFKRWEALKJEM-NTEUORMPSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-5-17-12(15)11-7-6-10(8-11)9-14-18(16)13(2,3)4/h7,9,11H,5,8H2,1-4H3/b14-9+.
What are the key properties of ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate?
ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate is sourced from PubChem (CID 164914113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).