5-(nitromethylsulfonyl)thiophene-2-carbonitrile

C6H4N2O4S2 — CID 19900783

IUPAC5-(nitromethylsulfonyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)C[N+](=O)[O-])s1
InChIInChI=1S/C6H4N2O4S2/c7-3-5-1-2-6(13-5)14(11,12)4-8(9)10/h1-2H,4H2
InChIKeyVTCSHANTOVEWTK-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.63
Rot. Bonds3

About 5-(nitromethylsulfonyl)thiophene-2-carbonitrile

5-(nitromethylsulfonyl)thiophene-2-carbonitrile (PubChem CID 19900783) has the molecular formula C6H4N2O4S2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-(nitromethylsulfonyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(nitromethylsulfonyl)thiophene-2-carbonitrile
PubChem CID19900783
Molecular FormulaC6H4N2O4S2
Molecular Weight232.24 g/mol
Exact Mass231.96
IUPAC Name5-(nitromethylsulfonyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)C[N+](=O)[O-])s1
InChIInChI=1S/C6H4N2O4S2/c7-3-5-1-2-6(13-5)14(11,12)4-8(9)10/h1-2H,4H2
InChIKeyVTCSHANTOVEWTK-UHFFFAOYSA-N
XLogP0.63
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(nitromethylsulfonyl)thiophene
CID 54049836
5-cyano-N-ethyl-N-methylthiophene-2-sulfonamide
CID 106267270
5-cyano-N-(2-methyl-5-nitrophenyl)thiophene-2-sulfonamide
CID 106269563
5-cyano-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 106267146
5-cyano-N-[(1-propan-2-ylcyclopropyl)methyl]thiophene-2-sulfonamide
CID 106269709
N-butyl-5-cyanothiophene-2-sulfonamide
CID 106266954
5-cyano-N-(2-methylbutan-2-yl)thiophene-2-sulfonamide
CID 106266850
2-[(5-cyanothiophen-2-yl)sulfonylamino]ethyl carbamate
CID 114166352
5-cyano-N-(1-cyanopropyl)thiophene-2-sulfonamide
CID 106266730
5-cyano-N-(2-methoxyethoxy)thiophene-2-sulfonamide
CID 106266016
5-cyano-N-ethyl-N-(2-hydroxyethyl)thiophene-2-sulfonamide
CID 106267459
5-cyano-N-(2-methyl-2-methylsulfonylpropyl)thiophene-2-sulfonamide
CID 106268602

Frequently Asked Questions

What is the IUPAC name of 5-(nitromethylsulfonyl)thiophene-2-carbonitrile?
The IUPAC name of 5-(nitromethylsulfonyl)thiophene-2-carbonitrile (CID 19900783) is 5-(nitromethylsulfonyl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(nitromethylsulfonyl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(nitromethylsulfonyl)thiophene-2-carbonitrile is N#Cc1ccc(S(=O)(=O)C[N+](=O)[O-])s1.
What is the InChIKey of 5-(nitromethylsulfonyl)thiophene-2-carbonitrile?
The InChIKey is VTCSHANTOVEWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4S2/c7-3-5-1-2-6(13-5)14(11,12)4-8(9)10/h1-2H,4H2.
What are the key properties of 5-(nitromethylsulfonyl)thiophene-2-carbonitrile?
5-(nitromethylsulfonyl)thiophene-2-carbonitrile has a molecular weight of 232.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(nitromethylsulfonyl)thiophene-2-carbonitrile is sourced from PubChem (CID 19900783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).