(E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine

C4H8N2O2S — CID 71750466

IUPAC(E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine
SMILES[2H]C([2H])([2H])N/C(=C\[N+](=O)[O-])SC
InChIInChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/b4-3+/i1D3
InChIKeyYQFHPXZGXNYYLD-VGIDZVCYSA-N
MW151.21 g/mol
LogP0.64
Rot. Bonds4

About (E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine

(E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine (PubChem CID 71750466) has the molecular formula C4H8N2O2S and a molecular weight of 151.21 g/mol. Its IUPAC name is (E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine.

Molecular Properties

Compound Name(E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine
PubChem CID71750466
Molecular FormulaC4H8N2O2S
Molecular Weight151.21 g/mol
Exact Mass151.05
IUPAC Name(E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine
SMILES[2H]C([2H])([2H])N/C(=C\[N+](=O)[O-])SC
InChIInChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/b4-3+/i1D3
InChIKeyYQFHPXZGXNYYLD-VGIDZVCYSA-N
XLogP0.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 3035401
CID 3035401
CID 123549
CID 123549
CID 2736798
CID 2736798
CID 3722803
CID 3722803
CID 66826124
CID 66826124
CID 20464658
CID 20464658
CID 71391848
CID 71391848
CID 141977126
CID 141977126
CID 119098845
CID 119098845
CID 10887958
CID 10887958
CID 12182295
CID 12182295
CID 12680296
CID 12680296

Frequently Asked Questions

What is the IUPAC name of (E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine?
The IUPAC name of (E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine (CID 71750466) is (E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine.
What is the SMILES notation for (E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine?
The canonical SMILES for (E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine is [2H]C([2H])([2H])N/C(=C\[N+](=O)[O-])SC.
What is the InChIKey of (E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine?
The InChIKey is YQFHPXZGXNYYLD-VGIDZVCYSA-N. The full InChI is InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/b4-3+/i1D3.
What are the key properties of (E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine?
(E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine has a molecular weight of 151.21 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine is sourced from PubChem (CID 71750466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).