N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine

C12H16N2O2S — CID 64610741

IUPACN-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
SMILESCNC1CCCC1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2S/c1-13-9-5-4-8-11(9)17-12-7-3-2-6-10(12)14(15)16/h2-3,6-7,9,11,13H,4-5,8H2,1H3
InChIKeyFYEPERZYMCHLAB-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.83
Rot. Bonds4

About N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine

N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine (PubChem CID 64610741) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
PubChem CID64610741
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
SMILESCNC1CCCC1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O2S/c1-13-9-5-4-8-11(9)17-12-7-3-2-6-10(12)14(15)16/h2-3,6-7,9,11,13H,4-5,8H2,1H3
InChIKeyFYEPERZYMCHLAB-UHFFFAOYSA-N
XLogP2.83
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.83
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-(2-nitrophenyl)sulfanylcyclopentan-1-amine?
The IUPAC name of N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine (CID 64610741) is N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine.
What is the SMILES notation for N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine?
The canonical SMILES for N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine is CNC1CCCC1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine?
The InChIKey is FYEPERZYMCHLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-13-9-5-4-8-11(9)17-12-7-3-2-6-10(12)14(15)16/h2-3,6-7,9,11,13H,4-5,8H2,1H3.
What are the key properties of N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine?
N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine has a molecular weight of 252.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine is sourced from PubChem (CID 64610741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).