4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one

C13H20F3NOS — CID 168670851

IUPAC4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NOS/c14-13(15,16)11-3-1-9(2-4-11)6-17-7-10(8-19)5-12(17)18/h9-11,19H,1-8H2
InChIKeyNEIOPTKUUGZRQM-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.13
Rot. Bonds3

About 4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one

4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one (PubChem CID 168670851) has the molecular formula C13H20F3NOS and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one
PubChem CID168670851
Molecular FormulaC13H20F3NOS
Molecular Weight295.37 g/mol
Exact Mass295.12
IUPAC Name4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NOS/c14-13(15,16)11-3-1-9(2-4-11)6-17-7-10(8-19)5-12(17)18/h9-11,19H,1-8H2
InChIKeyNEIOPTKUUGZRQM-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one (CID 168670851) is 4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one is O=C1CC(CS)CN1CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one?
The InChIKey is NEIOPTKUUGZRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NOS/c14-13(15,16)11-3-1-9(2-4-11)6-17-7-10(8-19)5-12(17)18/h9-11,19H,1-8H2.
What are the key properties of 4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one?
4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one has a molecular weight of 295.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 168670851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).