3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide

C10H15F3N2O2S2 — CID 122480191

IUPAC3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(N=C=S)CC1
InChIInChI=1S/C10H15F3N2O2S2/c11-10(12,13)5-6-19(16,17)15-9-3-1-8(2-4-9)14-7-18/h8-9,15H,1-6H2
InChIKeyBRVRQWUCEIJZET-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.27
Rot. Bonds5

About 3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide

3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide (PubChem CID 122480191) has the molecular formula C10H15F3N2O2S2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide
PubChem CID122480191
Molecular FormulaC10H15F3N2O2S2
Molecular Weight316.37 g/mol
Exact Mass316.05
IUPAC Name3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(N=C=S)CC1
InChIInChI=1S/C10H15F3N2O2S2/c11-10(12,13)5-6-19(16,17)15-9-3-1-8(2-4-9)14-7-18/h8-9,15H,1-6H2
InChIKeyBRVRQWUCEIJZET-UHFFFAOYSA-N
XLogP2.27
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide
CID 90849134
1,1,1-trifluoro-N-(2-isothiocyanatocyclohexyl)methanesulfonamide
CID 91338706
3,3,3-trifluoro-N-(4-thionitrosocyclohexyl)propane-1-sulfonamide
CID 122503482
Rel-N-((1r,4r)-4-aminocyclohexyl)-3,3,3-trifluoropropane-1-sulfonamide
CID 138525563
N-cyclohexyl-2,2,2-trifluoroethanesulfonamide
CID 175355743
N-(4-aminocyclohexyl)-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
CID 83068234
N-(4-aminocyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83068625
N-(4-aminocyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide;hydrochloride
CID 121606139
N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide
CID 122479893

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide (CID 122480191) is 3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)NC1CCC(N=C=S)CC1.
What is the InChIKey of 3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide?
The InChIKey is BRVRQWUCEIJZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2S2/c11-10(12,13)5-6-19(16,17)15-9-3-1-8(2-4-9)14-7-18/h8-9,15H,1-6H2.
What are the key properties of 3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide?
3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide has a molecular weight of 316.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(4-isothiocyanatocyclohexyl)propane-1-sulfonamide is sourced from PubChem (CID 122480191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).