N-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide

C12H19F3N2OS — CID 167375214

IUPACN-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
SMILES[C-]#[N+]C1(C(F)(F)F)CCC(NS(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H19F3N2OS/c1-10(2,3)19(18)17-9-5-7-11(16-4,8-6-9)12(13,14)15/h9,17H,5-8H2,1-3H3
InChIKeyFOFGZYAAUADNCH-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.20
Rot. Bonds2

About N-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide

N-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide (PubChem CID 167375214) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is N-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
PubChem CID167375214
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC NameN-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
SMILES[C-]#[N+]C1(C(F)(F)F)CCC(NS(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H19F3N2OS/c1-10(2,3)19(18)17-9-5-7-11(16-4,8-6-9)12(13,14)15/h9,17H,5-8H2,1-3H3
InChIKeyFOFGZYAAUADNCH-UHFFFAOYSA-N
XLogP3.20
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide (CID 167375214) is N-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide is [C-]#[N+]C1(C(F)(F)F)CCC(NS(=O)C(C)(C)C)CC1.
What is the InChIKey of N-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
The InChIKey is FOFGZYAAUADNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-10(2,3)19(18)17-9-5-7-11(16-4,8-6-9)12(13,14)15/h9,17H,5-8H2,1-3H3.
What are the key properties of N-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
N-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide has a molecular weight of 296.36 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-isocyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167375214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).