ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate

C10H20N2O2S — CID 64660529

IUPACethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate
SMILESCCOC(=O)C(CC)N(CC)CC(N)=S
InChIInChI=1S/C10H20N2O2S/c1-4-8(10(13)14-6-3)12(5-2)7-9(11)15/h8H,4-7H2,1-3H3,(H2,11,15)
InChIKeyODTNTJABQPXNJJ-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.94
Rot. Bonds7

About ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate

ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate (PubChem CID 64660529) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate
PubChem CID64660529
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Nameethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate
SMILESCCOC(=O)C(CC)N(CC)CC(N)=S
InChIInChI=1S/C10H20N2O2S/c1-4-8(10(13)14-6-3)12(5-2)7-9(11)15/h8H,4-7H2,1-3H3,(H2,11,15)
InChIKeyODTNTJABQPXNJJ-UHFFFAOYSA-N
XLogP0.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate?
The IUPAC name of ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate (CID 64660529) is ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate.
What is the SMILES notation for ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate?
The canonical SMILES for ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate is CCOC(=O)C(CC)N(CC)CC(N)=S.
What is the InChIKey of ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate?
The InChIKey is ODTNTJABQPXNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-4-8(10(13)14-6-3)12(5-2)7-9(11)15/h8H,4-7H2,1-3H3,(H2,11,15).
What are the key properties of ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate?
ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate has a molecular weight of 232.35 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-2-sulfanylideneethyl)-ethylamino]butanoate is sourced from PubChem (CID 64660529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).