amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium

C12H19F3N2OS — CID 175726885

IUPACamino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium
SMILESCC(C)(CC1CCC(C#N)(C(F)(F)F)CC1)[S+](N)[O-]
InChIInChI=1S/C12H19F3N2OS/c1-10(2,19(17)18)7-9-3-5-11(8-16,6-4-9)12(13,14)15/h9H,3-7,17H2,1-2H3
InChIKeyDSGVOEYBNDUQNL-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.04
Rot. Bonds3

About amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium

amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium (PubChem CID 175726885) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium.

Molecular Properties

Compound Nameamino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium
PubChem CID175726885
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Nameamino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium
SMILESCC(C)(CC1CCC(C#N)(C(F)(F)F)CC1)[S+](N)[O-]
InChIInChI=1S/C12H19F3N2OS/c1-10(2,19(17)18)7-9-3-5-11(8-16,6-4-9)12(13,14)15/h9H,3-7,17H2,1-2H3
InChIKeyDSGVOEYBNDUQNL-UHFFFAOYSA-N
XLogP3.04
TPSA72.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium?
The IUPAC name of amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium (CID 175726885) is amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium.
What is the SMILES notation for amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium?
The canonical SMILES for amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium is CC(C)(CC1CCC(C#N)(C(F)(F)F)CC1)[S+](N)[O-].
What is the InChIKey of amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium?
The InChIKey is DSGVOEYBNDUQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-10(2,19(17)18)7-9-3-5-11(8-16,6-4-9)12(13,14)15/h9H,3-7,17H2,1-2H3.
What are the key properties of amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium?
amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium has a molecular weight of 296.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[1-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]-oxidosulfanium is sourced from PubChem (CID 175726885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).