2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene

C14H15NO2S — CID 57381349

IUPAC2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene
SMILESCc1ccc(C(C[N+](=O)[O-])c2cccs2)cc1C
InChIInChI=1S/C14H15NO2S/c1-10-5-6-12(8-11(10)2)13(9-15(16)17)14-4-3-7-18-14/h3-8,13H,9H2,1-2H3
InChIKeyZTCUWDRKFSPWTR-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.77
Rot. Bonds4

About 2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene

2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene (PubChem CID 57381349) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene
PubChem CID57381349
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene
SMILESCc1ccc(C(C[N+](=O)[O-])c2cccs2)cc1C
InChIInChI=1S/C14H15NO2S/c1-10-5-6-12(8-11(10)2)13(9-15(16)17)14-4-3-7-18-14/h3-8,13H,9H2,1-2H3
InChIKeyZTCUWDRKFSPWTR-UHFFFAOYSA-N
XLogP3.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2R)-1-nitrobutan-2-yl]thiophene
CID 11423996
2-(4-Methylphenyl)-3-nitro-6-(2-thienyl)-2h-thiopyran
CID 15518930
2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
4-[[2,5-Dimethyl-4-(2-nitroethyl)phenyl]methyl]-2-(2,4,6-trifluorophenyl)thiophene
CID 144794863
2-(1-Nitrobutan-2-yl)thiophene
CID 11401189
2-[(2S)-1-nitrobutan-2-yl]thiophene
CID 16056424
2-(2-Nitro-1-phenylethyl)thiophene
CID 71339398
2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
CID 101374923
2-[(E)-2-nitro-1-phenylethenyl]thiophene
CID 134890415
2-[(1R)-2-nitro-1-phenylethyl]thiophene
CID 134969430
2-[2-Nitro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]thiophene
CID 102292298
2-Methyl-5-(2-nitro-1-phenylethyl)thiophene
CID 102282510

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene (CID 57381349) is 2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene is Cc1ccc(C(C[N+](=O)[O-])c2cccs2)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene?
The InChIKey is ZTCUWDRKFSPWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-10-5-6-12(8-11(10)2)13(9-15(16)17)14-4-3-7-18-14/h3-8,13H,9H2,1-2H3.
What are the key properties of 2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene?
2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene has a molecular weight of 261.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)-2-nitroethyl]thiophene is sourced from PubChem (CID 57381349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).