methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate

C9H16N2O4S — CID 13463980

IUPACmethyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate
SMILESCCOC(=O)N/N=C/CSCCC(=O)OC
InChIInChI=1S/C9H16N2O4S/c1-3-15-9(13)11-10-5-7-16-6-4-8(12)14-2/h5H,3-4,6-7H2,1-2H3,(H,11,13)/b10-5+
InChIKeyHFEZZZQRONEDJC-BJMVGYQFSA-N
MW248.30 g/mol
LogP1.01
Rot. Bonds7

About methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate

methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate (PubChem CID 13463980) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate
PubChem CID13463980
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Namemethyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate
SMILESCCOC(=O)N/N=C/CSCCC(=O)OC
InChIInChI=1S/C9H16N2O4S/c1-3-15-9(13)11-10-5-7-16-6-4-8(12)14-2/h5H,3-4,6-7H2,1-2H3,(H,11,13)/b10-5+
InChIKeyHFEZZZQRONEDJC-BJMVGYQFSA-N
XLogP1.01
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(3-methylsulfanylpropylideneamino)carbamate
CID 131853339
ethyl N-(2-chloroethylideneamino)carbamate
CID 3017310
2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid
CID 77101369
ethyl N-(dimethylaminomethylideneamino)carbamate
CID 54558834
ethyl (1E)-N-ethoxycarbonylmethanehydrazonate
CID 118933419
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl N-[(ethoxycarbonylamino)diazenyl]carbamate
CID 137234542
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
ethyl N-nitrosocarbamate
CID 19911416
ethyl N-[(E)-(2-methylthiophen-3-yl)methylideneamino]carbamate
CID 17389114
methyl N-[(E)-2-aminoethylideneamino]carbamate
CID 58684381

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate (CID 13463980) is methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate is CCOC(=O)N/N=C/CSCCC(=O)OC.
What is the InChIKey of methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate?
The InChIKey is HFEZZZQRONEDJC-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-3-15-9(13)11-10-5-7-16-6-4-8(12)14-2/h5H,3-4,6-7H2,1-2H3,(H,11,13)/b10-5+.
What are the key properties of methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate?
methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate has a molecular weight of 248.30 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2E)-2-(ethoxycarbonylhydrazinylidene)ethyl]sulfanylpropanoate is sourced from PubChem (CID 13463980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).