4-methylsulfonyl-2-nitrothiophene

C5H5NO4S2 — CID 5325931

IUPAC4-methylsulfonyl-2-nitrothiophene
SMILESCS(=O)(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C5H5NO4S2/c1-12(9,10)4-2-5(6(7)8)11-3-4/h2-3H,1H3
InChIKeyJJDVGCDUFUUAJI-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.06
Rot. Bonds2

About 4-methylsulfonyl-2-nitrothiophene

4-methylsulfonyl-2-nitrothiophene (PubChem CID 5325931) has the molecular formula C5H5NO4S2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-methylsulfonyl-2-nitrothiophene.

Molecular Properties

Compound Name4-methylsulfonyl-2-nitrothiophene
PubChem CID5325931
Molecular FormulaC5H5NO4S2
Molecular Weight207.23 g/mol
Exact Mass206.97
IUPAC Name4-methylsulfonyl-2-nitrothiophene
SMILESCS(=O)(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C5H5NO4S2/c1-12(9,10)4-2-5(6(7)8)11-3-4/h2-3H,1H3
InChIKeyJJDVGCDUFUUAJI-UHFFFAOYSA-N
XLogP1.06
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-nitrothiophene?
The IUPAC name of 4-methylsulfonyl-2-nitrothiophene (CID 5325931) is 4-methylsulfonyl-2-nitrothiophene.
What is the SMILES notation for 4-methylsulfonyl-2-nitrothiophene?
The canonical SMILES for 4-methylsulfonyl-2-nitrothiophene is CS(=O)(=O)c1csc([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfonyl-2-nitrothiophene?
The InChIKey is JJDVGCDUFUUAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO4S2/c1-12(9,10)4-2-5(6(7)8)11-3-4/h2-3H,1H3.
What are the key properties of 4-methylsulfonyl-2-nitrothiophene?
4-methylsulfonyl-2-nitrothiophene has a molecular weight of 207.23 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-nitrothiophene is sourced from PubChem (CID 5325931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).