N-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine

C13H11ClN2O2S2 — CID 2797645

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/CCSc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H11ClN2O2S2/c14-10-1-3-11(4-2-10)19-8-7-15-9-12-5-6-13(20-12)16(17)18/h1-6,9H,7-8H2/b15-9+
InChIKeyYNOHIMAMOPQYQV-OQLLNIDSSA-N
MW326.83 g/mol
LogP4.52
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine

N-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine (PubChem CID 2797645) has the molecular formula C13H11ClN2O2S2 and a molecular weight of 326.83 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine
PubChem CID2797645
Molecular FormulaC13H11ClN2O2S2
Molecular Weight326.83 g/mol
Exact Mass326.00
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/CCSc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H11ClN2O2S2/c14-10-1-3-11(4-2-10)19-8-7-15-9-12-5-6-13(20-12)16(17)18/h1-6,9H,7-8H2/b15-9+
InChIKeyYNOHIMAMOPQYQV-OQLLNIDSSA-N
XLogP4.52
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine (CID 2797645) is N-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine is O=[N+]([O-])c1ccc(/C=N/CCSc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine?
The InChIKey is YNOHIMAMOPQYQV-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H11ClN2O2S2/c14-10-1-3-11(4-2-10)19-8-7-15-9-12-5-6-13(20-12)16(17)18/h1-6,9H,7-8H2/b15-9+.
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine?
N-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine has a molecular weight of 326.83 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine is sourced from PubChem (CID 2797645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).