4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile

C12H19F3N2S — CID 163295533

IUPAC4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)SNC1CCC(C#N)(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2S/c1-10(2,3)18-17-9-4-6-11(8-16,7-5-9)12(13,14)15/h9,17H,4-7H2,1-3H3
InChIKeySTUUUGREIZYNJT-UHFFFAOYSA-N
MW280.36 g/mol
LogP4.04
Rot. Bonds2

About 4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile

4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 163295533) has the molecular formula C12H19F3N2S and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID163295533
Molecular FormulaC12H19F3N2S
Molecular Weight280.36 g/mol
Exact Mass280.12
IUPAC Name4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)SNC1CCC(C#N)(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2S/c1-10(2,3)18-17-9-4-6-11(8-16,7-5-9)12(13,14)15/h9,17H,4-7H2,1-3H3
InChIKeySTUUUGREIZYNJT-UHFFFAOYSA-N
XLogP4.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 163295533) is 4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile is CC(C)(C)SNC1CCC(C#N)(C(F)(F)F)CC1.
What is the InChIKey of 4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is STUUUGREIZYNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2S/c1-10(2,3)18-17-9-4-6-11(8-16,7-5-9)12(13,14)15/h9,17H,4-7H2,1-3H3.
What are the key properties of 4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile?
4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 280.36 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfanylamino)-1-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 163295533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).