ethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate

C5H7ClN2O2S — CID 123831904

IUPACethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate
SMILES[H]/N=C(\Cl)S/C(=N\[H])C(=O)OCC
InChIInChI=1S/C5H7ClN2O2S/c1-2-10-4(9)3(7)11-5(6)8/h7-8H,2H2,1H3/b7-3-,8-5+
InChIKeyYEOJMOKHNJIJSJ-KJQZNICHSA-N
MW194.64 g/mol
LogP1.43
Rot. Bonds1

About ethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate

ethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate (PubChem CID 123831904) has the molecular formula C5H7ClN2O2S and a molecular weight of 194.64 g/mol. Its IUPAC name is ethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate.

Molecular Properties

Compound Nameethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate
PubChem CID123831904
Molecular FormulaC5H7ClN2O2S
Molecular Weight194.64 g/mol
Exact Mass193.99
IUPAC Nameethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate
SMILES[H]/N=C(\Cl)S/C(=N\[H])C(=O)OCC
InChIInChI=1S/C5H7ClN2O2S/c1-2-10-4(9)3(7)11-5(6)8/h7-8H,2H2,1H3/b7-3-,8-5+
InChIKeyYEOJMOKHNJIJSJ-KJQZNICHSA-N
XLogP1.43
TPSA74.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.64
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-2-iminoacetate
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ethyl 2-oxo(213C)propanoate
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ethyl 3-chloro-2,3-dioxopropanoate
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CID 24976651
ethyl (3E)-3-hydroxyimino-2-iminopropanoate
CID 168935813
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diethyl 2-amino-3-chlorobut-2-enedioate
CID 71341053

Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate?
The IUPAC name of ethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate (CID 123831904) is ethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate.
What is the SMILES notation for ethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate?
The canonical SMILES for ethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate is [H]/N=C(\Cl)S/C(=N\[H])C(=O)OCC.
What is the InChIKey of ethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate?
The InChIKey is YEOJMOKHNJIJSJ-KJQZNICHSA-N. The full InChI is InChI=1S/C5H7ClN2O2S/c1-2-10-4(9)3(7)11-5(6)8/h7-8H,2H2,1H3/b7-3-,8-5+.
What are the key properties of ethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate?
ethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate has a molecular weight of 194.64 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbonochloridimidoylsulfanyl-2-iminoacetate is sourced from PubChem (CID 123831904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).