1-cyclohexylsulfanyl-3-nitrobenzene

C12H15NO2S — CID 101067002

IUPAC1-cyclohexylsulfanyl-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(SC2CCCCC2)c1
InChIInChI=1S/C12H15NO2S/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2
InChIKeyINMAVRZEHLVKTO-UHFFFAOYSA-N
MW237.32 g/mol
LogP4.02
Rot. Bonds3

About 1-cyclohexylsulfanyl-3-nitrobenzene

1-cyclohexylsulfanyl-3-nitrobenzene (PubChem CID 101067002) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-cyclohexylsulfanyl-3-nitrobenzene.

Molecular Properties

Compound Name1-cyclohexylsulfanyl-3-nitrobenzene
PubChem CID101067002
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-cyclohexylsulfanyl-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(SC2CCCCC2)c1
InChIInChI=1S/C12H15NO2S/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2
InChIKeyINMAVRZEHLVKTO-UHFFFAOYSA-N
XLogP4.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 54.02
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'}

Analyze 1-cyclohexylsulfanyl-3-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanyl-3-nitrobenzene?
The IUPAC name of 1-cyclohexylsulfanyl-3-nitrobenzene (CID 101067002) is 1-cyclohexylsulfanyl-3-nitrobenzene.
What is the SMILES notation for 1-cyclohexylsulfanyl-3-nitrobenzene?
The canonical SMILES for 1-cyclohexylsulfanyl-3-nitrobenzene is O=[N+]([O-])c1cccc(SC2CCCCC2)c1.
What is the InChIKey of 1-cyclohexylsulfanyl-3-nitrobenzene?
The InChIKey is INMAVRZEHLVKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2.
What are the key properties of 1-cyclohexylsulfanyl-3-nitrobenzene?
1-cyclohexylsulfanyl-3-nitrobenzene has a molecular weight of 237.32 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanyl-3-nitrobenzene is sourced from PubChem (CID 101067002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).