2-(nitromethylsulfonyl)thiophene

C5H5NO4S2 — CID 54049836

IUPAC2-(nitromethylsulfonyl)thiophene
SMILESO=[N+]([O-])CS(=O)(=O)c1cccs1
InChIInChI=1S/C5H5NO4S2/c7-6(8)4-12(9,10)5-2-1-3-11-5/h1-3H,4H2
InChIKeyLSCQFCHRYVYQFR-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.76
Rot. Bonds3

About 2-(nitromethylsulfonyl)thiophene

2-(nitromethylsulfonyl)thiophene (PubChem CID 54049836) has the molecular formula C5H5NO4S2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-(nitromethylsulfonyl)thiophene.

Molecular Properties

Compound Name2-(nitromethylsulfonyl)thiophene
PubChem CID54049836
Molecular FormulaC5H5NO4S2
Molecular Weight207.23 g/mol
Exact Mass206.97
IUPAC Name2-(nitromethylsulfonyl)thiophene
SMILESO=[N+]([O-])CS(=O)(=O)c1cccs1
InChIInChI=1S/C5H5NO4S2/c7-6(8)4-12(9,10)5-2-1-3-11-5/h1-3H,4H2
InChIKeyLSCQFCHRYVYQFR-UHFFFAOYSA-N
XLogP0.76
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.76
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-thiophen-2-ylsulfonylethanesulfonyl chloride
CID 12513886
2-thiophen-2-ylsulfonylsulfonylthiophene
CID 141485126
5-(nitromethylsulfonyl)thiophene-2-carbonitrile
CID 19900783
ethane;thiophene-2-sulfonyl chloride
CID 91564390
thiophene-2-(18F)sulfonyl fluoride
CID 72736656
5-thiophen-2-ylsulfonylpentan-1-amine
CID 64697389
sodium thiophene-2-sulfonic acid
CID 54603046
3,3-dimethyl-1-thiophen-2-ylsulfonylbutan-2-amine
CID 64646199
5-thiophen-2-ylsulfonylpentan-2-amine
CID 64644611
1-(2-methylphenyl)-2-thiophen-2-ylsulfonylethanamine
CID 64647191
methyl thiophene-2-sulfonate
CID 56986285
2-(disulfanylsulfonyl)thiophene
CID 147186470

Frequently Asked Questions

What is the IUPAC name of 2-(nitromethylsulfonyl)thiophene?
The IUPAC name of 2-(nitromethylsulfonyl)thiophene (CID 54049836) is 2-(nitromethylsulfonyl)thiophene.
What is the SMILES notation for 2-(nitromethylsulfonyl)thiophene?
The canonical SMILES for 2-(nitromethylsulfonyl)thiophene is O=[N+]([O-])CS(=O)(=O)c1cccs1.
What is the InChIKey of 2-(nitromethylsulfonyl)thiophene?
The InChIKey is LSCQFCHRYVYQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO4S2/c7-6(8)4-12(9,10)5-2-1-3-11-5/h1-3H,4H2.
What are the key properties of 2-(nitromethylsulfonyl)thiophene?
2-(nitromethylsulfonyl)thiophene has a molecular weight of 207.23 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitromethylsulfonyl)thiophene is sourced from PubChem (CID 54049836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).