2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride

C10H14Cl2N2O2S — CID 15030

IUPAC2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride
SMILES[Cl-].[NH3+]CCSC(C[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C10H13ClN2O2S.ClH/c11-9-4-2-1-3-8(9)10(7-13(14)15)16-6-5-12;/h1-4,10H,5-7,12H2;1H
InChIKeyGDTAMXIEGHVJQA-UHFFFAOYSA-N
MW297.21 g/mol
LogP-1.36
Rot. Bonds6

About 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride

2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride (PubChem CID 15030) has the molecular formula C10H14Cl2N2O2S and a molecular weight of 297.21 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride
PubChem CID15030
Molecular FormulaC10H14Cl2N2O2S
Molecular Weight297.21 g/mol
Exact Mass296.02
IUPAC Name2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride
SMILES[Cl-].[NH3+]CCSC(C[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C10H13ClN2O2S.ClH/c11-9-4-2-1-3-8(9)10(7-13(14)15)16-6-5-12;/h1-4,10H,5-7,12H2;1H
InChIKeyGDTAMXIEGHVJQA-UHFFFAOYSA-N
XLogP-1.36
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride?
The IUPAC name of 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride (CID 15030) is 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride?
The canonical SMILES for 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride is [Cl-].[NH3+]CCSC(C[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride?
The InChIKey is GDTAMXIEGHVJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S.ClH/c11-9-4-2-1-3-8(9)10(7-13(14)15)16-6-5-12;/h1-4,10H,5-7,12H2;1H.
What are the key properties of 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride?
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride has a molecular weight of 297.21 g/mol, XLogP of -1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethylazanium chloride is sourced from PubChem (CID 15030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).