2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene

C13H13NO2S2 — CID 21238488

IUPAC2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene
SMILESCc1ccc(SC(C[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C13H13NO2S2/c1-10-4-6-11(7-5-10)18-13(9-14(15)16)12-3-2-8-17-12/h2-8,13H,9H2,1H3
InChIKeyWNQNWUFAPWESHN-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.17
Rot. Bonds5

About 2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene

2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene (PubChem CID 21238488) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene
PubChem CID21238488
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene
SMILESCc1ccc(SC(C[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C13H13NO2S2/c1-10-4-6-11(7-5-10)18-13(9-14(15)16)12-3-2-8-17-12/h2-8,13H,9H2,1H3
InChIKeyWNQNWUFAPWESHN-UHFFFAOYSA-N
XLogP4.17
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
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

1-(Methylsulfanyl)-4-(2-nitroethyl)benzene
CID 102472452
Agn-PC-008edy
CID 11402698
2-((1Z)-2-nitro-2-phenylvinyl)thiophene
CID 5408973
2-[(2R)-1-nitrobutan-2-yl]thiophene
CID 11423996
3-Nitro-2-phenyl-6-(2-thienyl)-2h-thiopyran
CID 15518929
2-(4-Methylphenyl)-3-nitro-6-(2-thienyl)-2h-thiopyran
CID 15518930
2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
2-(1-Nitropropan-2-yl)thiophene
CID 12176586
bis(4-methylphenyl)-sulfanylidene-[(2S)-1,1,1-trifluoro-3-nitro-2-thiophen-3-ylpropan-2-yl]-lambda5-phosphane
CID 156636053
1-Methyl-4-(2-nitroethylsulfanyl)benzene
CID 12060114
2-(2-Nitrocyclohexyl)thiophene
CID 15893520
2-(1-Nitropent-4-en-2-yl)thiophene
CID 11008886

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene?
The IUPAC name of 2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene (CID 21238488) is 2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene is Cc1ccc(SC(C[N+](=O)[O-])c2cccs2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene?
The InChIKey is WNQNWUFAPWESHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-10-4-6-11(7-5-10)18-13(9-14(15)16)12-3-2-8-17-12/h2-8,13H,9H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene?
2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene has a molecular weight of 279.39 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]thiophene is sourced from PubChem (CID 21238488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).