(E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine

C8H5Cl3N2O2S — CID 44722590

IUPAC(E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine
SMILESO=[N+]([O-])c1ccccc1S/N=C/C(Cl)(Cl)Cl
InChIInChI=1S/C8H5Cl3N2O2S/c9-8(10,11)5-12-16-7-4-2-1-3-6(7)13(14)15/h1-5H/b12-5+
InChIKeyFBQZLKZYHRLNEW-LFYBBSHMSA-N
MW299.57 g/mol
LogP4.04
Rot. Bonds3

About (E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine

(E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine (PubChem CID 44722590) has the molecular formula C8H5Cl3N2O2S and a molecular weight of 299.57 g/mol. Its IUPAC name is (E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine.

Molecular Properties

Compound Name(E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine
PubChem CID44722590
Molecular FormulaC8H5Cl3N2O2S
Molecular Weight299.57 g/mol
Exact Mass297.91
IUPAC Name(E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine
SMILESO=[N+]([O-])c1ccccc1S/N=C/C(Cl)(Cl)Cl
InChIInChI=1S/C8H5Cl3N2O2S/c9-8(10,11)5-12-16-7-4-2-1-3-6(7)13(14)15/h1-5H/b12-5+
InChIKeyFBQZLKZYHRLNEW-LFYBBSHMSA-N
XLogP4.04
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
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azanide;1,2-dinitrobenzene;platinum
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Frequently Asked Questions

What is the IUPAC name of (E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine?
The IUPAC name of (E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine (CID 44722590) is (E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine.
What is the SMILES notation for (E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine?
The canonical SMILES for (E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine is O=[N+]([O-])c1ccccc1S/N=C/C(Cl)(Cl)Cl.
What is the InChIKey of (E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine?
The InChIKey is FBQZLKZYHRLNEW-LFYBBSHMSA-N. The full InChI is InChI=1S/C8H5Cl3N2O2S/c9-8(10,11)5-12-16-7-4-2-1-3-6(7)13(14)15/h1-5H/b12-5+.
What are the key properties of (E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine?
(E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine has a molecular weight of 299.57 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine is sourced from PubChem (CID 44722590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).