1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone

C15H15NO4S — CID 28595390

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)sc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15NO4S/c1-9-4-5-15(13(6-9)16(18)19)20-8-14(17)12-7-10(2)21-11(12)3/h4-7H,8H2,1-3H3
InChIKeyICNVFGRADFUFQM-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.84
Rot. Bonds5

About 1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone

1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone (PubChem CID 28595390) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
PubChem CID28595390
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCc1ccc(OCC(=O)c2cc(C)sc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15NO4S/c1-9-4-5-15(13(6-9)16(18)19)20-8-14(17)12-7-10(2)21-11(12)3/h4-7H,8H2,1-3H3
InChIKeyICNVFGRADFUFQM-UHFFFAOYSA-N
XLogP3.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.84
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

1-(2,5-dimethylthiophen-3-yl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 27545915
2-(2,4-dimethylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 43612483
1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 60657012
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564530
2-(4-chloro-2-methylphenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 60662304
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564515
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8560279
N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide
CID 60541928
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8563331
1-(2-methoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885320
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone (CID 28595390) is 1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone is Cc1ccc(OCC(=O)c2cc(C)sc2C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The InChIKey is ICNVFGRADFUFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-9-4-5-15(13(6-9)16(18)19)20-8-14(17)12-7-10(2)21-11(12)3/h4-7H,8H2,1-3H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone?
1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone has a molecular weight of 305.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 28595390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).