(E)-N-methyl-1-methylsulfanyl-2-nitroethenamine

C4H8N2O2S — CID 3035401

IUPAC(E)-N-methyl-1-methylsulfanyl-2-nitroethenamine
SMILESCN/C(=C\[N+](=O)[O-])SC
InChIInChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/b4-3+
InChIKeyYQFHPXZGXNYYLD-ONEGZZNKSA-N
MW148.19 g/mol
LogP0.64
Rot. Bonds3

About (E)-N-methyl-1-methylsulfanyl-2-nitroethenamine

(E)-N-methyl-1-methylsulfanyl-2-nitroethenamine (PubChem CID 3035401) has the molecular formula C4H8N2O2S and a molecular weight of 148.19 g/mol. Its IUPAC name is (E)-N-methyl-1-methylsulfanyl-2-nitroethenamine.

Molecular Properties

Compound Name(E)-N-methyl-1-methylsulfanyl-2-nitroethenamine
PubChem CID3035401
Molecular FormulaC4H8N2O2S
Molecular Weight148.19 g/mol
Exact Mass148.03
IUPAC Name(E)-N-methyl-1-methylsulfanyl-2-nitroethenamine
SMILESCN/C(=C\[N+](=O)[O-])SC
InChIInChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/b4-3+
InChIKeyYQFHPXZGXNYYLD-ONEGZZNKSA-N
XLogP0.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.19
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-1-methylsulfanyl-2-nitroethenamine?
The IUPAC name of (E)-N-methyl-1-methylsulfanyl-2-nitroethenamine (CID 3035401) is (E)-N-methyl-1-methylsulfanyl-2-nitroethenamine.
What is the SMILES notation for (E)-N-methyl-1-methylsulfanyl-2-nitroethenamine?
The canonical SMILES for (E)-N-methyl-1-methylsulfanyl-2-nitroethenamine is CN/C(=C\[N+](=O)[O-])SC.
What is the InChIKey of (E)-N-methyl-1-methylsulfanyl-2-nitroethenamine?
The InChIKey is YQFHPXZGXNYYLD-ONEGZZNKSA-N. The full InChI is InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3/b4-3+.
What are the key properties of (E)-N-methyl-1-methylsulfanyl-2-nitroethenamine?
(E)-N-methyl-1-methylsulfanyl-2-nitroethenamine has a molecular weight of 148.19 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-1-methylsulfanyl-2-nitroethenamine is sourced from PubChem (CID 3035401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).