N,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide

C8H10N2O2S — CID 141227220

IUPACN,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide
SMILESC[N+](C)([O-])C(=O)c1ccc[nH]c1=S
InChIInChI=1S/C8H10N2O2S/c1-10(2,12)8(11)6-4-3-5-9-7(6)13/h3-5H,1-2H3,(H,9,13)
InChIKeyHTDIUUPJKJJFJH-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.46
Rot. Bonds1

About N,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide

N,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide (PubChem CID 141227220) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is N,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide.

Molecular Properties

Compound NameN,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide
PubChem CID141227220
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC NameN,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide
SMILESC[N+](C)([O-])C(=O)c1ccc[nH]c1=S
InChIInChI=1S/C8H10N2O2S/c1-10(2,12)8(11)6-4-3-5-9-7(6)13/h3-5H,1-2H3,(H,9,13)
InChIKeyHTDIUUPJKJJFJH-UHFFFAOYSA-N
XLogP1.46
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide?
The IUPAC name of N,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide (CID 141227220) is N,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide.
What is the SMILES notation for N,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide?
The canonical SMILES for N,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide is C[N+](C)([O-])C(=O)c1ccc[nH]c1=S.
What is the InChIKey of N,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide?
The InChIKey is HTDIUUPJKJJFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-10(2,12)8(11)6-4-3-5-9-7(6)13/h3-5H,1-2H3,(H,9,13).
What are the key properties of N,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide?
N,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide has a molecular weight of 198.25 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-oxo-1-(2-sulfanylidene-1H-pyridin-3-yl)methanamine oxide is sourced from PubChem (CID 141227220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).