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

C13H18N2O2S — CID 64610743

IUPACN-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
SMILESCCNC1CCCC1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O2S/c1-2-14-10-6-5-9-12(10)18-13-8-4-3-7-11(13)15(16)17/h3-4,7-8,10,12,14H,2,5-6,9H2,1H3
InChIKeyLQOICWFXOURXFN-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.22
Rot. Bonds5

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

N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine (PubChem CID 64610743) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
PubChem CID64610743
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
SMILESCCNC1CCCC1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O2S/c1-2-14-10-6-5-9-12(10)18-13-8-4-3-7-11(13)15(16)17/h3-4,7-8,10,12,14H,2,5-6,9H2,1H3
InChIKeyLQOICWFXOURXFN-UHFFFAOYSA-N
XLogP3.22
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.22
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-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine?
The IUPAC name of N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine (CID 64610743) is N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine.
What is the SMILES notation for N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine?
The canonical SMILES for N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine is CCNC1CCCC1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine?
The InChIKey is LQOICWFXOURXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-2-14-10-6-5-9-12(10)18-13-8-4-3-7-11(13)15(16)17/h3-4,7-8,10,12,14H,2,5-6,9H2,1H3.
What are the key properties of N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine?
N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine has a molecular weight of 266.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine is sourced from PubChem (CID 64610743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).