1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol

C16H19NO5S — CID 109415614

IUPAC1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)COc1ccc([N+](=O)[O-])cc1-c1cccs1
InChIInChI=1S/C16H19NO5S/c1-11(2)21-9-13(18)10-22-15-6-5-12(17(19)20)8-14(15)16-4-3-7-23-16/h3-8,11,13,18H,9-10H2,1-2H3
InChIKeyLWZNFONEPREMAF-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.49
Rot. Bonds8

About 1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol

1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol (PubChem CID 109415614) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol
PubChem CID109415614
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)COc1ccc([N+](=O)[O-])cc1-c1cccs1
InChIInChI=1S/C16H19NO5S/c1-11(2)21-9-13(18)10-22-15-6-5-12(17(19)20)8-14(15)16-4-3-7-23-16/h3-8,11,13,18H,9-10H2,1-2H3
InChIKeyLWZNFONEPREMAF-UHFFFAOYSA-N
XLogP3.49
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile
CID 9476157
2-(2-methyl-5-nitrophenyl)thiophene
CID 57000344
(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 104890213
(4-nitro-2-thiophen-2-ylphenyl) 4-(diethylsulfamoyl)benzenesulfonate
CID 24511302
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide
CID 9476193
(4-nitro-2-thiophen-2-ylphenyl) 3-acetylbenzenesulfonate
CID 24511305
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
(4-nitro-2-thiophen-2-ylphenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35316948
1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
CID 11427119
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
(4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate
CID 24511310

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol (CID 109415614) is 1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)COc1ccc([N+](=O)[O-])cc1-c1cccs1.
What is the InChIKey of 1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol?
The InChIKey is LWZNFONEPREMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-11(2)21-9-13(18)10-22-15-6-5-12(17(19)20)8-14(15)16-4-3-7-23-16/h3-8,11,13,18H,9-10H2,1-2H3.
What are the key properties of 1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol?
1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol has a molecular weight of 337.40 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-2-thiophen-2-ylphenoxy)-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 109415614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).