1-ethylsulfanyl-3-nitrobenzene

C8H9NO2S — CID 19431142

IUPAC1-ethylsulfanyl-3-nitrobenzene
SMILESCCSc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO2S/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3
InChIKeyDIAULDRPQLGWSI-UHFFFAOYSA-N
MW183.23 g/mol
LogP2.71
Rot. Bonds3

About 1-ethylsulfanyl-3-nitrobenzene

1-ethylsulfanyl-3-nitrobenzene (PubChem CID 19431142) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-nitrobenzene.

Molecular Properties

Compound Name1-ethylsulfanyl-3-nitrobenzene
PubChem CID19431142
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name1-ethylsulfanyl-3-nitrobenzene
SMILESCCSc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO2S/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3
InChIKeyDIAULDRPQLGWSI-UHFFFAOYSA-N
XLogP2.71
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3-nitrobenzene?
The IUPAC name of 1-ethylsulfanyl-3-nitrobenzene (CID 19431142) is 1-ethylsulfanyl-3-nitrobenzene.
What is the SMILES notation for 1-ethylsulfanyl-3-nitrobenzene?
The canonical SMILES for 1-ethylsulfanyl-3-nitrobenzene is CCSc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-ethylsulfanyl-3-nitrobenzene?
The InChIKey is DIAULDRPQLGWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3.
What are the key properties of 1-ethylsulfanyl-3-nitrobenzene?
1-ethylsulfanyl-3-nitrobenzene has a molecular weight of 183.23 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-nitrobenzene is sourced from PubChem (CID 19431142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).