3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile

C10H11N3O2S — CID 104717896

IUPAC3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
SMILESCSCCNc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O2S/c1-16-6-5-12-9-4-2-3-8(7-11)10(9)13(14)15/h2-4,12H,5-6H2,1H3
InChIKeyCDAYPWJFWBMMDA-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.24
Rot. Bonds5

About 3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile

3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile (PubChem CID 104717896) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
PubChem CID104717896
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
SMILESCSCCNc1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O2S/c1-16-6-5-12-9-4-2-3-8(7-11)10(9)13(14)15/h2-4,12H,5-6H2,1H3
InChIKeyCDAYPWJFWBMMDA-UHFFFAOYSA-N
XLogP2.24
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylsulfanylethyl)-2-nitroaniline
CID 57436053
ethyl 3-(3-cyano-2-nitroanilino)propanoate
CID 113444888
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
CID 113444929
2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
CID 104717890
3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 104717743
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
2-(3-cyano-2-nitroanilino)-N-ethylacetamide
CID 104717679
3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 114332529
3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
CID 107153419
2-nitro-3-(1-phenylpropylamino)benzonitrile
CID 104717837

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile?
The IUPAC name of 3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile (CID 104717896) is 3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile?
The canonical SMILES for 3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile is CSCCNc1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile?
The InChIKey is CDAYPWJFWBMMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-16-6-5-12-9-4-2-3-8(7-11)10(9)13(14)15/h2-4,12H,5-6H2,1H3.
What are the key properties of 3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile?
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile has a molecular weight of 237.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 104717896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).