1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene

C13H14N2O3S — CID 169353754

IUPAC1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene
SMILESO=C=Nc1cc(SC2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O3S/c16-9-14-10-6-11(15(17)18)8-13(7-10)19-12-4-2-1-3-5-12/h6-8,12H,1-5H2
InChIKeyWQMYIWGWODJREC-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.99
Rot. Bonds4

About 1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene

1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene (PubChem CID 169353754) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene.

Molecular Properties

Compound Name1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene
PubChem CID169353754
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene
SMILESO=C=Nc1cc(SC2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O3S/c16-9-14-10-6-11(15(17)18)8-13(7-10)19-12-4-2-1-3-5-12/h6-8,12H,1-5H2
InChIKeyWQMYIWGWODJREC-UHFFFAOYSA-N
XLogP3.99
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'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-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene?
The IUPAC name of 1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene (CID 169353754) is 1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene.
What is the SMILES notation for 1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene?
The canonical SMILES for 1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene is O=C=Nc1cc(SC2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene?
The InChIKey is WQMYIWGWODJREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-9-14-10-6-11(15(17)18)8-13(7-10)19-12-4-2-1-3-5-12/h6-8,12H,1-5H2.
What are the key properties of 1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene?
1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene has a molecular weight of 278.33 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanyl-3-isocyanato-5-nitrobenzene is sourced from PubChem (CID 169353754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).