2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene

C16H13NO2S2 — CID 102283319

IUPAC2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene
SMILESO=[N+]([O-])CC(Sc1ccc2ccccc2c1)c1cccs1
InChIInChI=1S/C16H13NO2S2/c18-17(19)11-16(15-6-3-9-20-15)21-14-8-7-12-4-1-2-5-13(12)10-14/h1-10,16H,11H2
InChIKeyWLMXDZWGDXWXKT-UHFFFAOYSA-N
MW315.42 g/mol
LogP5.01
Rot. Bonds5

About 2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene

2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene (PubChem CID 102283319) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene.

Molecular Properties

Compound Name2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene
PubChem CID102283319
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene
SMILESO=[N+]([O-])CC(Sc1ccc2ccccc2c1)c1cccs1
InChIInChI=1S/C16H13NO2S2/c18-17(19)11-16(15-6-3-9-20-15)21-14-8-7-12-4-1-2-5-13(12)10-14/h1-10,16H,11H2
InChIKeyWLMXDZWGDXWXKT-UHFFFAOYSA-N
XLogP5.01
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.42
LogP ≤ 55.01
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

2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
CID 101374923
5-[(Z)-1-[(E)-3-[2,5-dimethyl-4-(2-nitroethyl)phenyl]-2-methylprop-1-enyl]sulfanylbut-1-enyl]-1-benzothiophene
CID 144795041
2-[1-(4-Methylphenyl)sulfanyl-2-nitroethyl]thiophene
CID 21238488
2-Naphthalen-2-ylsulfanyl-2-thiophen-2-ylethanamine
CID 61622586
1-Naphthalen-2-ylsulfanyl-1-thiophen-2-ylpropan-2-amine
CID 61622587
1-Naphthalen-2-ylsulfanyl-1-thiophen-2-ylbutan-2-amine
CID 61622621
2-Naphthalen-2-ylsulfanyl-2-thiophen-3-ylethanamine
CID 61624156
1-Naphthalen-2-ylsulfanyl-1-thiophen-3-ylpropan-2-amine
CID 61624157
1-Naphthalen-2-ylsulfanyl-1-thiophen-3-ylbutan-2-amine
CID 61624204
2-(5-Methylthiophen-2-yl)-2-naphthalen-2-ylsulfanylethanamine
CID 61625762
1-(5-Methylthiophen-2-yl)-1-naphthalen-2-ylsulfanylpropan-2-amine
CID 61625808
1-(3-Methylthiophen-2-yl)-1-naphthalen-2-ylsulfanylpropan-2-amine
CID 61627342

Frequently Asked Questions

What is the IUPAC name of 2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene?
The IUPAC name of 2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene (CID 102283319) is 2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene.
What is the SMILES notation for 2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene?
The canonical SMILES for 2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene is O=[N+]([O-])CC(Sc1ccc2ccccc2c1)c1cccs1.
What is the InChIKey of 2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene?
The InChIKey is WLMXDZWGDXWXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c18-17(19)11-16(15-6-3-9-20-15)21-14-8-7-12-4-1-2-5-13(12)10-14/h1-10,16H,11H2.
What are the key properties of 2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene?
2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene has a molecular weight of 315.42 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-naphthalen-2-ylsulfanyl-2-nitroethyl)thiophene is sourced from PubChem (CID 102283319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).