ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate

C8H11NO2S2 — CID 57227152

IUPACethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate
SMILESCCOC(=O)C/N=C/C1SC=CS1
InChIInChI=1S/C8H11NO2S2/c1-2-11-7(10)5-9-6-8-12-3-4-13-8/h3-4,6,8H,2,5H2,1H3/b9-6+
InChIKeyGTVYZQJVQNXBPC-RMKNXTFCSA-N
MW217.31 g/mol
LogP1.90
Rot. Bonds4

About ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate

ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate (PubChem CID 57227152) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate
PubChem CID57227152
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Nameethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate
SMILESCCOC(=O)C/N=C/C1SC=CS1
InChIInChI=1S/C8H11NO2S2/c1-2-11-7(10)5-9-6-8-12-3-4-13-8/h3-4,6,8H,2,5H2,1H3/b9-6+
InChIKeyGTVYZQJVQNXBPC-RMKNXTFCSA-N
XLogP1.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-methylphenyl)methylideneamino]acetate
CID 15468535
ethyl 2-[(4-hydroxyphenyl)methylideneamino]acetate
CID 135509911
ethyl 2-[(4-bromophenyl)methylideneamino]acetate
CID 10492236
ethyl 1,3-dithiole-2-carboxylate
CID 15190234
ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate
CID 129235988
ethyl 2-aminoacetate;ethyl 2-(dimethylaminomethylideneamino)acetate
CID 159184038
ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate
CID 56635208
ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate
CID 135441648
ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
ethyl 2-(1-aminoethylideneamino)acetate
CID 82651381
ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate
CID 143837144

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate?
The IUPAC name of ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate (CID 57227152) is ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate.
What is the SMILES notation for ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate?
The canonical SMILES for ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate is CCOC(=O)C/N=C/C1SC=CS1.
What is the InChIKey of ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate?
The InChIKey is GTVYZQJVQNXBPC-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-2-11-7(10)5-9-6-8-12-3-4-13-8/h3-4,6,8H,2,5H2,1H3/b9-6+.
What are the key properties of ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate?
ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate has a molecular weight of 217.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate is sourced from PubChem (CID 57227152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).