2-(4-methylsulfanyl-2-nitrophenyl)thiophene

C11H9NO2S2 — CID 168863117

IUPAC2-(4-methylsulfanyl-2-nitrophenyl)thiophene
SMILESCSc1ccc(-c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO2S2/c1-15-8-4-5-9(10(7-8)12(13)14)11-3-2-6-16-11/h2-7H,1H3
InChIKeyJRRNAKLTTRZSMT-UHFFFAOYSA-N
MW251.33 g/mol
LogP4.05
Rot. Bonds3

About 2-(4-methylsulfanyl-2-nitrophenyl)thiophene

2-(4-methylsulfanyl-2-nitrophenyl)thiophene (PubChem CID 168863117) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(4-methylsulfanyl-2-nitrophenyl)thiophene.

Molecular Properties

Compound Name2-(4-methylsulfanyl-2-nitrophenyl)thiophene
PubChem CID168863117
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name2-(4-methylsulfanyl-2-nitrophenyl)thiophene
SMILESCSc1ccc(-c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO2S2/c1-15-8-4-5-9(10(7-8)12(13)14)11-3-2-6-16-11/h2-7H,1H3
InChIKeyJRRNAKLTTRZSMT-UHFFFAOYSA-N
XLogP4.05
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanyl-2-nitrophenyl)thiophene?
The IUPAC name of 2-(4-methylsulfanyl-2-nitrophenyl)thiophene (CID 168863117) is 2-(4-methylsulfanyl-2-nitrophenyl)thiophene.
What is the SMILES notation for 2-(4-methylsulfanyl-2-nitrophenyl)thiophene?
The canonical SMILES for 2-(4-methylsulfanyl-2-nitrophenyl)thiophene is CSc1ccc(-c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methylsulfanyl-2-nitrophenyl)thiophene?
The InChIKey is JRRNAKLTTRZSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S2/c1-15-8-4-5-9(10(7-8)12(13)14)11-3-2-6-16-11/h2-7H,1H3.
What are the key properties of 2-(4-methylsulfanyl-2-nitrophenyl)thiophene?
2-(4-methylsulfanyl-2-nitrophenyl)thiophene has a molecular weight of 251.33 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanyl-2-nitrophenyl)thiophene is sourced from PubChem (CID 168863117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).