N,N-dimethyl-2-methylsulfanyl-1-nitroethenamine

C5H10N2O2S — CID 173394263

IUPACN,N-dimethyl-2-methylsulfanyl-1-nitroethenamine
SMILESCSC=C(N(C)C)[N+](=O)[O-]
InChIInChI=1S/C5H10N2O2S/c1-6(2)5(4-10-3)7(8)9/h4H,1-3H3
InChIKeyNYRUFNHWIWLGNK-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.99
Rot. Bonds3

About N,N-dimethyl-2-methylsulfanyl-1-nitroethenamine

N,N-dimethyl-2-methylsulfanyl-1-nitroethenamine (PubChem CID 173394263) has the molecular formula C5H10N2O2S and a molecular weight of 162.21 g/mol. Its IUPAC name is N,N-dimethyl-2-methylsulfanyl-1-nitroethenamine.

Molecular Properties

Compound NameN,N-dimethyl-2-methylsulfanyl-1-nitroethenamine
PubChem CID173394263
Molecular FormulaC5H10N2O2S
Molecular Weight162.21 g/mol
Exact Mass162.05
IUPAC NameN,N-dimethyl-2-methylsulfanyl-1-nitroethenamine
SMILESCSC=C(N(C)C)[N+](=O)[O-]
InChIInChI=1S/C5H10N2O2S/c1-6(2)5(4-10-3)7(8)9/h4H,1-3H3
InChIKeyNYRUFNHWIWLGNK-UHFFFAOYSA-N
XLogP0.99
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
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,N-dimethyl-2-methylsulfanyl-1-nitroethenamine?
The IUPAC name of N,N-dimethyl-2-methylsulfanyl-1-nitroethenamine (CID 173394263) is N,N-dimethyl-2-methylsulfanyl-1-nitroethenamine.
What is the SMILES notation for N,N-dimethyl-2-methylsulfanyl-1-nitroethenamine?
The canonical SMILES for N,N-dimethyl-2-methylsulfanyl-1-nitroethenamine is CSC=C(N(C)C)[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-methylsulfanyl-1-nitroethenamine?
The InChIKey is NYRUFNHWIWLGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2S/c1-6(2)5(4-10-3)7(8)9/h4H,1-3H3.
What are the key properties of N,N-dimethyl-2-methylsulfanyl-1-nitroethenamine?
N,N-dimethyl-2-methylsulfanyl-1-nitroethenamine has a molecular weight of 162.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-methylsulfanyl-1-nitroethenamine is sourced from PubChem (CID 173394263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).