2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone

C12H9NO4S2 — CID 64640924

IUPAC2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone
SMILESO=C(CS(=O)c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C12H9NO4S2/c14-11(12-2-1-7-18-12)8-19(17)10-5-3-9(4-6-10)13(15)16/h1-7H,8H2
InChIKeyZFUVKOSAEUAVSB-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.65
Rot. Bonds5

About 2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone

2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone (PubChem CID 64640924) has the molecular formula C12H9NO4S2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone
PubChem CID64640924
Molecular FormulaC12H9NO4S2
Molecular Weight295.34 g/mol
Exact Mass295.00
IUPAC Name2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone
SMILESO=C(CS(=O)c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C12H9NO4S2/c14-11(12-2-1-7-18-12)8-19(17)10-5-3-9(4-6-10)13(15)16/h1-7H,8H2
InChIKeyZFUVKOSAEUAVSB-UHFFFAOYSA-N
XLogP2.65
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.65
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-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
1-(2-methylphenyl)-2-(4-nitrophenyl)sulfinylethanone
CID 64638918
4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43793889
1-(2,5-dimethylthiophen-3-yl)-2-(4-nitrophenyl)sulfinylethanone
CID 64639325
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 12012700
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 43001530
2-ethylsulfinyl-1-thiophen-2-ylethanone
CID 64639868
N-[(4-nitrophenyl)methylsulfonyl]thiophene-2-carboxamide
CID 86997903
3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one
CID 5178727
N-[3-(4-nitroanilino)propyl]thiophene-2-carboxamide
CID 3110729
N-[(2S)-2-(4-nitrophenyl)propyl]thiophene-2-carboxamide
CID 2211824
(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate
CID 126188006

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone?
The IUPAC name of 2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone (CID 64640924) is 2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone is O=C(CS(=O)c1ccc([N+](=O)[O-])cc1)c1cccs1.
What is the InChIKey of 2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone?
The InChIKey is ZFUVKOSAEUAVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S2/c14-11(12-2-1-7-18-12)8-19(17)10-5-3-9(4-6-10)13(15)16/h1-7H,8H2.
What are the key properties of 2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone?
2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone has a molecular weight of 295.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone is sourced from PubChem (CID 64640924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).