2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene

C13H13F3N2O4S — CID 44589158

IUPAC2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1SC1CCCCC1
InChIInChI=1S/C13H13F3N2O4S/c14-13(15,16)8-6-10(17(19)20)12(11(7-8)18(21)22)23-9-4-2-1-3-5-9/h6-7,9H,1-5H2
InChIKeySXGNKJXSOZMJRS-UHFFFAOYSA-N
MW350.32 g/mol
LogP4.95
Rot. Bonds4

About 2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene

2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 44589158) has the molecular formula C13H13F3N2O4S and a molecular weight of 350.32 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
PubChem CID44589158
Molecular FormulaC13H13F3N2O4S
Molecular Weight350.32 g/mol
Exact Mass350.05
IUPAC Name2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1SC1CCCCC1
InChIInChI=1S/C13H13F3N2O4S/c14-13(15,16)8-6-10(17(19)20)12(11(7-8)18(21)22)23-9-4-2-1-3-5-9/h6-7,9H,1-5H2
InChIKeySXGNKJXSOZMJRS-UHFFFAOYSA-N
XLogP4.95
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The IUPAC name of 2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene (CID 44589158) is 2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1SC1CCCCC1.
What is the InChIKey of 2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The InChIKey is SXGNKJXSOZMJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4S/c14-13(15,16)8-6-10(17(19)20)12(11(7-8)18(21)22)23-9-4-2-1-3-5-9/h6-7,9H,1-5H2.
What are the key properties of 2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 350.32 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 44589158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).