ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate

C6H8ClNO3S — CID 533771

IUPACethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)/N=C(\Cl)SC
InChIInChI=1S/C6H8ClNO3S/c1-3-11-5(10)4(9)8-6(7)12-2/h3H2,1-2H3/b8-6+
InChIKeyOKJLSEYEDFPDTO-SOFGYWHQSA-N
MW209.65 g/mol
LogP1.03
Rot. Bonds1

About ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate

ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate (PubChem CID 533771) has the molecular formula C6H8ClNO3S and a molecular weight of 209.65 g/mol. Its IUPAC name is ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate
PubChem CID533771
Molecular FormulaC6H8ClNO3S
Molecular Weight209.65 g/mol
Exact Mass208.99
IUPAC Nameethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)/N=C(\Cl)SC
InChIInChI=1S/C6H8ClNO3S/c1-3-11-5(10)4(9)8-6(7)12-2/h3H2,1-2H3/b8-6+
InChIKeyOKJLSEYEDFPDTO-SOFGYWHQSA-N
XLogP1.03
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.65
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
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CID 159370772
CID 159370772
(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid
CID 119098846
ethyl 4-chloro-2-ethoxycarbonyliminobutanoate
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diethyl 2-amino-3-chlorobut-2-enedioate
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ethyl 2-oxo(213C)propanoate
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ethyl (Z)-3-methoxy-2-methyl-3-methylsulfanylprop-2-enoate
CID 10932242
ethyl (NZ)-N-[amino(methoxy)methylidene]carbamate
CID 22756468
ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate
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ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
CID 63960113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate (CID 533771) is ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate is CCOC(=O)C(=O)/N=C(\Cl)SC.
What is the InChIKey of ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate?
The InChIKey is OKJLSEYEDFPDTO-SOFGYWHQSA-N. The full InChI is InChI=1S/C6H8ClNO3S/c1-3-11-5(10)4(9)8-6(7)12-2/h3H2,1-2H3/b8-6+.
What are the key properties of ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate?
ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate has a molecular weight of 209.65 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate is sourced from PubChem (CID 533771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).