5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile

C9H12N2O2S2 — CID 79553701

IUPAC5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile
SMILESCS(=O)(=O)CCNCc1cc(C#N)cs1
InChIInChI=1S/C9H12N2O2S2/c1-15(12,13)3-2-11-6-9-4-8(5-10)7-14-9/h4,7,11H,2-3,6H2,1H3
InChIKeyGHIRIMKKQGXWGT-UHFFFAOYSA-N
MW244.34 g/mol
LogP0.75
Rot. Bonds5

About 5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile

5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile (PubChem CID 79553701) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile
PubChem CID79553701
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile
SMILESCS(=O)(=O)CCNCc1cc(C#N)cs1
InChIInChI=1S/C9H12N2O2S2/c1-15(12,13)3-2-11-6-9-4-8(5-10)7-14-9/h4,7,11H,2-3,6H2,1H3
InChIKeyGHIRIMKKQGXWGT-UHFFFAOYSA-N
XLogP0.75
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 115673632
N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide
CID 79553000
5-[(hexylamino)methyl]thiophene-3-carbonitrile
CID 79545786
5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553008
5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553072
4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid
CID 79614369
4-[(4-cyanothiophen-2-yl)methylamino]butanamide
CID 79613775
5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile
CID 115711758
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile
CID 79553786
5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545191
5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 115699238

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile (CID 79553701) is 5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile is CS(=O)(=O)CCNCc1cc(C#N)cs1.
What is the InChIKey of 5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is GHIRIMKKQGXWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-15(12,13)3-2-11-6-9-4-8(5-10)7-14-9/h4,7,11H,2-3,6H2,1H3.
What are the key properties of 5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile?
5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79553701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).