1-(2-isothiocyanatoethyl)-4-nitrobenzene

C9H8N2O2S — CID 24973174

IUPAC1-(2-isothiocyanatoethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CCN=C=S)cc1
InChIInChI=1S/C9H8N2O2S/c12-11(13)9-3-1-8(2-4-9)5-6-10-7-14/h1-4H,5-6H2
InChIKeySRVNJDBBDLYDLP-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.24
Rot. Bonds4

About 1-(2-isothiocyanatoethyl)-4-nitrobenzene

1-(2-isothiocyanatoethyl)-4-nitrobenzene (PubChem CID 24973174) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 1-(2-isothiocyanatoethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-isothiocyanatoethyl)-4-nitrobenzene
PubChem CID24973174
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name1-(2-isothiocyanatoethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CCN=C=S)cc1
InChIInChI=1S/C9H8N2O2S/c12-11(13)9-3-1-8(2-4-9)5-6-10-7-14/h1-4H,5-6H2
InChIKeySRVNJDBBDLYDLP-UHFFFAOYSA-N
XLogP2.24
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-isothiocyanatoethyl)-4-nitrobenzene?
The IUPAC name of 1-(2-isothiocyanatoethyl)-4-nitrobenzene (CID 24973174) is 1-(2-isothiocyanatoethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(2-isothiocyanatoethyl)-4-nitrobenzene?
The canonical SMILES for 1-(2-isothiocyanatoethyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(CCN=C=S)cc1.
What is the InChIKey of 1-(2-isothiocyanatoethyl)-4-nitrobenzene?
The InChIKey is SRVNJDBBDLYDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c12-11(13)9-3-1-8(2-4-9)5-6-10-7-14/h1-4H,5-6H2.
What are the key properties of 1-(2-isothiocyanatoethyl)-4-nitrobenzene?
1-(2-isothiocyanatoethyl)-4-nitrobenzene has a molecular weight of 208.24 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isothiocyanatoethyl)-4-nitrobenzene is sourced from PubChem (CID 24973174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).