1-(4-nitrophenyl)-1-thiophen-2-ylethanol

C12H11NO3S — CID 101491638

IUPAC1-(4-nitrophenyl)-1-thiophen-2-ylethanol
SMILESCC(O)(c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C12H11NO3S/c1-12(14,11-3-2-8-17-11)9-4-6-10(7-5-9)13(15)16/h2-8,14H,1H3
InChIKeyVEFNFCXTWFFFFU-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.91
Rot. Bonds3

About 1-(4-nitrophenyl)-1-thiophen-2-ylethanol

1-(4-nitrophenyl)-1-thiophen-2-ylethanol (PubChem CID 101491638) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name1-(4-nitrophenyl)-1-thiophen-2-ylethanol
PubChem CID101491638
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name1-(4-nitrophenyl)-1-thiophen-2-ylethanol
SMILESCC(O)(c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C12H11NO3S/c1-12(14,11-3-2-8-17-11)9-4-6-10(7-5-9)13(15)16/h2-8,14H,1H3
InChIKeyVEFNFCXTWFFFFU-UHFFFAOYSA-N
XLogP2.91
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-Hydroxy-2-(4-nitrophenyl)sulfanyl-3-phenyl-1-thiophen-2-ylprop-2-enyl]propanedinitrile
CID 4522214
[(2Z)-3-hydroxy-2-[(4-nitrophenyl)sulfanyl]-3-phenyl-1-(thiophen-2-yl)prop-2-en-1-yl]propanedinitrile
CID 5289714
1-(4-Fluorophenyl)sulfonyl-2-(4-nitrophenyl)propan-2-ol
CID 134849097
2,2,2-Trifluoro-1-(2-nitrophenyl)-1-thiophen-3-ylethanol
CID 140304091
2,2,2-Trifluoro-1-(2-nitrophenyl)-1-thiophen-2-ylethanol
CID 140304574
2,2,2-Trifluoro-1-(3-nitrophenyl)-1-thiophen-3-ylethanol
CID 140304576
2,2,2-Trifluoro-1-(3-nitrophenyl)-1-thiophen-2-ylethanol
CID 140304587
2,2,2-Trifluoro-1-(4-nitrophenyl)-1-thiophen-2-ylethanol
CID 140304649
2,2,2-Trifluoro-1-(4-nitrophenyl)-1-thiophen-3-ylethanol
CID 140304738
2,2,3,3,3-Pentafluoro-1-(4-nitrophenyl)-1-thiophen-2-ylpropan-1-ol
CID 162511361
2,2,3,3,3-Pentafluoro-1-(2-nitrophenyl)-1-thiophen-2-ylpropan-1-ol
CID 162511406
2,2,3,3,3-Pentafluoro-1-(3-nitrophenyl)-1-thiophen-2-ylpropan-1-ol
CID 162511426

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-1-thiophen-2-ylethanol?
The IUPAC name of 1-(4-nitrophenyl)-1-thiophen-2-ylethanol (CID 101491638) is 1-(4-nitrophenyl)-1-thiophen-2-ylethanol.
What is the SMILES notation for 1-(4-nitrophenyl)-1-thiophen-2-ylethanol?
The canonical SMILES for 1-(4-nitrophenyl)-1-thiophen-2-ylethanol is CC(O)(c1ccc([N+](=O)[O-])cc1)c1cccs1.
What is the InChIKey of 1-(4-nitrophenyl)-1-thiophen-2-ylethanol?
The InChIKey is VEFNFCXTWFFFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-12(14,11-3-2-8-17-11)9-4-6-10(7-5-9)13(15)16/h2-8,14H,1H3.
What are the key properties of 1-(4-nitrophenyl)-1-thiophen-2-ylethanol?
1-(4-nitrophenyl)-1-thiophen-2-ylethanol has a molecular weight of 249.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-1-thiophen-2-ylethanol is sourced from PubChem (CID 101491638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).