ethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate

C6H11ClN2O2S — CID 71380386

IUPACethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate
SMILESCCOC(=O)C(Cl)CSC=NN
InChIInChI=1S/C6H11ClN2O2S/c1-2-11-6(10)5(7)3-12-4-9-8/h4-5H,2-3,8H2,1H3
InChIKeyLPKYYYOWTVTLNF-UHFFFAOYSA-N
MW210.69 g/mol
LogP0.79
Rot. Bonds5

About ethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate

ethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate (PubChem CID 71380386) has the molecular formula C6H11ClN2O2S and a molecular weight of 210.69 g/mol. Its IUPAC name is ethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate
PubChem CID71380386
Molecular FormulaC6H11ClN2O2S
Molecular Weight210.69 g/mol
Exact Mass210.02
IUPAC Nameethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate
SMILESCCOC(=O)C(Cl)CSC=NN
InChIInChI=1S/C6H11ClN2O2S/c1-2-11-6(10)5(7)3-12-4-9-8/h4-5H,2-3,8H2,1H3
InChIKeyLPKYYYOWTVTLNF-UHFFFAOYSA-N
XLogP0.79
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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diethyl (2S,3R)-2,3-dichlorobutanedioate
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ethyl 2-chloro-4-oxooctanoate
CID 87728397
ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate
CID 107371228
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
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chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 22063688

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate?
The IUPAC name of ethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate (CID 71380386) is ethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate?
The canonical SMILES for ethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate is CCOC(=O)C(Cl)CSC=NN.
What is the InChIKey of ethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate?
The InChIKey is LPKYYYOWTVTLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN2O2S/c1-2-11-6(10)5(7)3-12-4-9-8/h4-5H,2-3,8H2,1H3.
What are the key properties of ethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate?
ethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate has a molecular weight of 210.69 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-methanehydrazonoylsulfanylpropanoate is sourced from PubChem (CID 71380386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).