1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane

C8H9ClF3NS — CID 44558355

IUPAC1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane
SMILESFC(F)(F)C1CCC(Cl)C(N=C=S)C1
InChIInChI=1S/C8H9ClF3NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h5-7H,1-3H2
InChIKeyIXPPEAOVOYZVDD-UHFFFAOYSA-N
MW243.68 g/mol
LogP3.43
Rot. Bonds1

About 1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane

1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane (PubChem CID 44558355) has the molecular formula C8H9ClF3NS and a molecular weight of 243.68 g/mol. Its IUPAC name is 1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane
PubChem CID44558355
Molecular FormulaC8H9ClF3NS
Molecular Weight243.68 g/mol
Exact Mass243.01
IUPAC Name1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane
SMILESFC(F)(F)C1CCC(Cl)C(N=C=S)C1
InChIInChI=1S/C8H9ClF3NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h5-7H,1-3H2
InChIKeyIXPPEAOVOYZVDD-UHFFFAOYSA-N
XLogP3.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane?
The IUPAC name of 1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane (CID 44558355) is 1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane.
What is the SMILES notation for 1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane?
The canonical SMILES for 1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane is FC(F)(F)C1CCC(Cl)C(N=C=S)C1.
What is the InChIKey of 1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane?
The InChIKey is IXPPEAOVOYZVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h5-7H,1-3H2.
What are the key properties of 1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane?
1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane has a molecular weight of 243.68 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-isothiocyanato-4-(trifluoromethyl)cyclohexane is sourced from PubChem (CID 44558355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).