N-methyl-N-(2-nitrophenyl)sulfanylmethanamine

C8H10N2O2S — CID 824237

IUPACN-methyl-N-(2-nitrophenyl)sulfanylmethanamine
SMILESCN(C)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2S/c1-9(2)13-8-6-4-3-5-7(8)10(11)12/h3-6H,1-2H3
InChIKeyJRSDDRLHIUFQFH-UHFFFAOYSA-N
MW198.25 g/mol
LogP2.16
Rot. Bonds3

About N-methyl-N-(2-nitrophenyl)sulfanylmethanamine

N-methyl-N-(2-nitrophenyl)sulfanylmethanamine (PubChem CID 824237) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is N-methyl-N-(2-nitrophenyl)sulfanylmethanamine.

Molecular Properties

Compound NameN-methyl-N-(2-nitrophenyl)sulfanylmethanamine
PubChem CID824237
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC NameN-methyl-N-(2-nitrophenyl)sulfanylmethanamine
SMILESCN(C)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2S/c1-9(2)13-8-6-4-3-5-7(8)10(11)12/h3-6H,1-2H3
InChIKeyJRSDDRLHIUFQFH-UHFFFAOYSA-N
XLogP2.16
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 52.16
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-nitrophenyl)sulfanylmethanamine?
The IUPAC name of N-methyl-N-(2-nitrophenyl)sulfanylmethanamine (CID 824237) is N-methyl-N-(2-nitrophenyl)sulfanylmethanamine.
What is the SMILES notation for N-methyl-N-(2-nitrophenyl)sulfanylmethanamine?
The canonical SMILES for N-methyl-N-(2-nitrophenyl)sulfanylmethanamine is CN(C)Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-(2-nitrophenyl)sulfanylmethanamine?
The InChIKey is JRSDDRLHIUFQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-9(2)13-8-6-4-3-5-7(8)10(11)12/h3-6H,1-2H3.
What are the key properties of N-methyl-N-(2-nitrophenyl)sulfanylmethanamine?
N-methyl-N-(2-nitrophenyl)sulfanylmethanamine has a molecular weight of 198.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-nitrophenyl)sulfanylmethanamine is sourced from PubChem (CID 824237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).