N-methyl-2-methylsulfanyl-1-nitroethenamine

C4H8N2O2S — CID 87973047

IUPACN-methyl-2-methylsulfanyl-1-nitroethenamine
SMILESCNC(=CSC)[N+](=O)[O-]
InChIInChI=1S/C4H8N2O2S/c1-5-4(3-9-2)6(7)8/h3,5H,1-2H3
InChIKeyDPXVCRCJVJYFBF-UHFFFAOYSA-N
MW148.19 g/mol
LogP0.64
Rot. Bonds3

About N-methyl-2-methylsulfanyl-1-nitroethenamine

N-methyl-2-methylsulfanyl-1-nitroethenamine (PubChem CID 87973047) has the molecular formula C4H8N2O2S and a molecular weight of 148.19 g/mol. Its IUPAC name is N-methyl-2-methylsulfanyl-1-nitroethenamine.

Molecular Properties

Compound NameN-methyl-2-methylsulfanyl-1-nitroethenamine
PubChem CID87973047
Molecular FormulaC4H8N2O2S
Molecular Weight148.19 g/mol
Exact Mass148.03
IUPAC NameN-methyl-2-methylsulfanyl-1-nitroethenamine
SMILESCNC(=CSC)[N+](=O)[O-]
InChIInChI=1S/C4H8N2O2S/c1-5-4(3-9-2)6(7)8/h3,5H,1-2H3
InChIKeyDPXVCRCJVJYFBF-UHFFFAOYSA-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 N-methyl-2-methylsulfanyl-1-nitroethenamine?
The IUPAC name of N-methyl-2-methylsulfanyl-1-nitroethenamine (CID 87973047) is N-methyl-2-methylsulfanyl-1-nitroethenamine.
What is the SMILES notation for N-methyl-2-methylsulfanyl-1-nitroethenamine?
The canonical SMILES for N-methyl-2-methylsulfanyl-1-nitroethenamine is CNC(=CSC)[N+](=O)[O-].
What is the InChIKey of N-methyl-2-methylsulfanyl-1-nitroethenamine?
The InChIKey is DPXVCRCJVJYFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2S/c1-5-4(3-9-2)6(7)8/h3,5H,1-2H3.
What are the key properties of N-methyl-2-methylsulfanyl-1-nitroethenamine?
N-methyl-2-methylsulfanyl-1-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 N-methyl-2-methylsulfanyl-1-nitroethenamine is sourced from PubChem (CID 87973047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).