1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide

C8H11F3N2O2S2 — CID 90849134

IUPAC1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide
SMILESO=S(=O)(N[C@H]1CCCC[C@@H]1N=C=S)C(F)(F)F
InChIInChI=1S/C8H11F3N2O2S2/c9-8(10,11)17(14,15)13-7-4-2-1-3-6(7)12-5-16/h6-7,13H,1-4H2/t6-,7-/m0/s1
InChIKeyAPMHMWCQWTWKMP-BQBZGAKWSA-N
MW288.32 g/mol
LogP1.84
Rot. Bonds3

About 1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide

1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide (PubChem CID 90849134) has the molecular formula C8H11F3N2O2S2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide
PubChem CID90849134
Molecular FormulaC8H11F3N2O2S2
Molecular Weight288.32 g/mol
Exact Mass288.02
IUPAC Name1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide
SMILESO=S(=O)(N[C@H]1CCCC[C@@H]1N=C=S)C(F)(F)F
InChIInChI=1S/C8H11F3N2O2S2/c9-8(10,11)17(14,15)13-7-4-2-1-3-6(7)12-5-16/h6-7,13H,1-4H2/t6-,7-/m0/s1
InChIKeyAPMHMWCQWTWKMP-BQBZGAKWSA-N
XLogP1.84
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide (CID 90849134) is 1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide is O=S(=O)(N[C@H]1CCCC[C@@H]1N=C=S)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide?
The InChIKey is APMHMWCQWTWKMP-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H11F3N2O2S2/c9-8(10,11)17(14,15)13-7-4-2-1-3-6(7)12-5-16/h6-7,13H,1-4H2/t6-,7-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide?
1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide has a molecular weight of 288.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[(1S,2S)-2-isothiocyanatocyclohexyl]methanesulfonamide is sourced from PubChem (CID 90849134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).