1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone

C6H5NO3S2 — CID 86170686

IUPAC1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(S)s1
InChIInChI=1S/C6H5NO3S2/c1-3(8)5-2-4(7(9)10)6(11)12-5/h2,11H,1H3
InChIKeyQCGRAJFQAJPHCZ-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.15
Rot. Bonds2

About 1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone

1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone (PubChem CID 86170686) has the molecular formula C6H5NO3S2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone
PubChem CID86170686
Molecular FormulaC6H5NO3S2
Molecular Weight203.24 g/mol
Exact Mass202.97
IUPAC Name1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(S)s1
InChIInChI=1S/C6H5NO3S2/c1-3(8)5-2-4(7(9)10)6(11)12-5/h2,11H,1H3
InChIKeyQCGRAJFQAJPHCZ-UHFFFAOYSA-N
XLogP2.15
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

P22077
CID 46931953
2-Acetyl-5-nitrothiophene
CID 38293
5-Methyl-4-nitrothiophene-2-carboxamide
CID 770001
1-(5-Chloro-4-nitrothiophen-2-yl)ethan-1-one
CID 521105
5-Methyl-4-nitrothiophene-2-carbaldehyde
CID 12589304
1-(5-Phenylsulfanyl-4-nitro-2-thienyl)ethanone
CID 71453283
1-(5-Amino-4-nitrothiophen-2-yl)ethan-1-one
CID 350829
1-(5-Bromo-4-nitro-2-thienyl)ethan-1-one
CID 540647
2-Acetyl-4-nitrothiophene
CID 593702
1-{5-[(2-Hydroxyethyl)thio]-4-nitro-2-thienyl}ethan-1-one
CID 1797096
4-Nitrothiophene-2-carbaldehyde
CID 818857
1-(4-Nitro-2-thienyl)-1-propanone
CID 12813861

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone?
The IUPAC name of 1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone (CID 86170686) is 1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c(S)s1.
What is the InChIKey of 1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone?
The InChIKey is QCGRAJFQAJPHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S2/c1-3(8)5-2-4(7(9)10)6(11)12-5/h2,11H,1H3.
What are the key properties of 1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone?
1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone has a molecular weight of 203.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-5-sulfanylthiophen-2-yl)ethanone is sourced from PubChem (CID 86170686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).