N-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane

C5H11N3O4S — CID 161098200

IUPACN-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane
SMILESCNC(=C[N+](=O)[O-])SC.C[N+](=O)[O-]
InChIInChI=1S/C4H8N2O2S.CH3NO2/c1-5-4(9-2)3-6(7)8;1-2(3)4/h3,5H,1-2H3;1H3
InChIKeyUIBPNMSNHQHXFW-UHFFFAOYSA-N
MW209.23 g/mol
LogP0.54
Rot. Bonds3

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

N-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane (PubChem CID 161098200) has the molecular formula C5H11N3O4S and a molecular weight of 209.23 g/mol. Its IUPAC name is N-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane.

Molecular Properties

Compound NameN-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane
PubChem CID161098200
Molecular FormulaC5H11N3O4S
Molecular Weight209.23 g/mol
Exact Mass209.05
IUPAC NameN-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane
SMILESCNC(=C[N+](=O)[O-])SC.C[N+](=O)[O-]
InChIInChI=1S/C4H8N2O2S.CH3NO2/c1-5-4(9-2)3-6(7)8;1-2(3)4/h3,5H,1-2H3;1H3
InChIKeyUIBPNMSNHQHXFW-UHFFFAOYSA-N
XLogP0.54
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-1-methylsulfanyl-2-nitroethenamine;nitromethane?
The IUPAC name of N-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane (CID 161098200) is N-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane.
What is the SMILES notation for N-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane?
The canonical SMILES for N-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane is CNC(=C[N+](=O)[O-])SC.C[N+](=O)[O-].
What is the InChIKey of N-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane?
The InChIKey is UIBPNMSNHQHXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2S.CH3NO2/c1-5-4(9-2)3-6(7)8;1-2(3)4/h3,5H,1-2H3;1H3.
What are the key properties of N-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane?
N-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane has a molecular weight of 209.23 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-methylsulfanyl-2-nitroethenamine;nitromethane is sourced from PubChem (CID 161098200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).