1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene

C12H14FNO2S — CID 80748589

IUPAC1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)cc(SC2CCCCC2)c1
InChIInChI=1S/C12H14FNO2S/c13-9-6-10(14(15)16)8-12(7-9)17-11-4-2-1-3-5-11/h6-8,11H,1-5H2
InChIKeyXRBLDQHOGRZHFB-UHFFFAOYSA-N
MW255.31 g/mol
LogP4.16
Rot. Bonds3

About 1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene

1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene (PubChem CID 80748589) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene
PubChem CID80748589
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)cc(SC2CCCCC2)c1
InChIInChI=1S/C12H14FNO2S/c13-9-6-10(14(15)16)8-12(7-9)17-11-4-2-1-3-5-11/h6-8,11H,1-5H2
InChIKeyXRBLDQHOGRZHFB-UHFFFAOYSA-N
XLogP4.16
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 54.16
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-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene?
The IUPAC name of 1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene (CID 80748589) is 1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene?
The canonical SMILES for 1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene is O=[N+]([O-])c1cc(F)cc(SC2CCCCC2)c1.
What is the InChIKey of 1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene?
The InChIKey is XRBLDQHOGRZHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c13-9-6-10(14(15)16)8-12(7-9)17-11-4-2-1-3-5-11/h6-8,11H,1-5H2.
What are the key properties of 1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene?
1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene has a molecular weight of 255.31 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanyl-3-fluoro-5-nitrobenzene is sourced from PubChem (CID 80748589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).