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

C10H14N2O2S2 — CID 115673632

IUPAC5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
SMILESCCS(=O)(=O)CCNCc1cc(C#N)cs1
InChIInChI=1S/C10H14N2O2S2/c1-2-16(13,14)4-3-12-7-10-5-9(6-11)8-15-10/h5,8,12H,2-4,7H2,1H3
InChIKeyDMVOCQNEVVKVDI-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.14
Rot. Bonds6

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

5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile (PubChem CID 115673632) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
PubChem CID115673632
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
SMILESCCS(=O)(=O)CCNCc1cc(C#N)cs1
InChIInChI=1S/C10H14N2O2S2/c1-2-16(13,14)4-3-12-7-10-5-9(6-11)8-15-10/h5,8,12H,2-4,7H2,1H3
InChIKeyDMVOCQNEVVKVDI-UHFFFAOYSA-N
XLogP1.14
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.14
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

1-cyano-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]propane-1-sulfonamide
CID 71909495
N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-thiophen-2-ylmethanamine
CID 71980326
N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-1-methylsulfonylpropan-2-amine
CID 75515782
1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide
CID 75518431
5-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 65772432
5-(ethylaminomethyl)-N-(3,3,3-trifluoropropyl)thiophene-3-sulfonamide
CID 65797839
5-(ethylaminomethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 65799624
5-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 65800035
5-(ethylaminomethyl)-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 65800646
5-[(3,3,3-Trifluoropropylamino)methyl]thiophene-3-carbonitrile
CID 79553401
5-[(4,4,4-Trifluorobutylamino)methyl]thiophene-3-carbonitrile
CID 79553402
5-[(2,2,2-Trifluoroethylamino)methyl]thiophene-3-carbonitrile
CID 79606254

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile (CID 115673632) is 5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile is CCS(=O)(=O)CCNCc1cc(C#N)cs1.
What is the InChIKey of 5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is DMVOCQNEVVKVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-2-16(13,14)4-3-12-7-10-5-9(6-11)8-15-10/h5,8,12H,2-4,7H2,1H3.
What are the key properties of 5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile?
5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 258.37 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 115673632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).