4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile

C11H13N3O2S — CID 3008561

IUPAC4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile
SMILESN#Cc1ccc(C(C[N+](=O)[O-])SCCN)cc1
InChIInChI=1S/C11H13N3O2S/c12-5-6-17-11(8-14(15)16)10-3-1-9(7-13)2-4-10/h1-4,11H,5-6,8,12H2
InChIKeyCOBHNTGZTGIPDF-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.57
Rot. Bonds6

About 4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile

4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile (PubChem CID 3008561) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile
PubChem CID3008561
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile
SMILESN#Cc1ccc(C(C[N+](=O)[O-])SCCN)cc1
InChIInChI=1S/C11H13N3O2S/c12-5-6-17-11(8-14(15)16)10-3-1-9(7-13)2-4-10/h1-4,11H,5-6,8,12H2
InChIKeyCOBHNTGZTGIPDF-UHFFFAOYSA-N
XLogP1.57
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-Fluorophenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008577
Benzene, [2-nitro-1-(2-propenylthio)ethyl]-
CID 568982
2-(2-Nitro-1-phenyl-ethyl)sulfanylethanamine
CID 3008554
2-[2-Nitro-1-(p-tolyl)ethyl]sulfanylethanamine
CID 3008555
2-[1-(2,4-Dimethylphenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008556
2-[1-(4-Isopropylphenyl)-2-nitro-ethyl]sulfanylethanamine
CID 3008557
1-Methyl-4-(1-methylsulfanyl-3-nitropropyl)benzene
CID 134846957
Benzene, [1-(3-butenylthio)-2-nitroethyl]-
CID 605789
4-(2-nitroethyl)Benzonitrile
CID 14929114
2-[1-(4-Methylphenyl)-2-nitroethyl]sulfanylacetonitrile
CID 70036281
2-(2-Nitro-1-phenylethyl)sulfanylacetonitrile
CID 70036478
[2-Nitro-1-(2-nitroethylsulfanyl)ethyl]benzene
CID 86219122

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile?
The IUPAC name of 4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile (CID 3008561) is 4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile.
What is the SMILES notation for 4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile?
The canonical SMILES for 4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile is N#Cc1ccc(C(C[N+](=O)[O-])SCCN)cc1.
What is the InChIKey of 4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile?
The InChIKey is COBHNTGZTGIPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-5-6-17-11(8-14(15)16)10-3-1-9(7-13)2-4-10/h1-4,11H,5-6,8,12H2.
What are the key properties of 4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile?
4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile has a molecular weight of 251.31 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminoethylsulfanyl)-2-nitroethyl]benzonitrile is sourced from PubChem (CID 3008561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).