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

C12H18F3NOS — CID 168709255

IUPAC4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one
SMILESO=C1CC(S)CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NOS/c13-12(14,15)9-3-1-8(2-4-9)6-16-7-10(18)5-11(16)17/h8-10,18H,1-7H2
InChIKeyAQWKUTLPEMQNGA-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.89
Rot. Bonds2

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

4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one (PubChem CID 168709255) has the molecular formula C12H18F3NOS and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one
PubChem CID168709255
Molecular FormulaC12H18F3NOS
Molecular Weight281.34 g/mol
Exact Mass281.11
IUPAC Name4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one
SMILESO=C1CC(S)CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NOS/c13-12(14,15)9-3-1-8(2-4-9)6-16-7-10(18)5-11(16)17/h8-10,18H,1-7H2
InChIKeyAQWKUTLPEMQNGA-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one (CID 168709255) is 4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one is O=C1CC(S)CN1CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one?
The InChIKey is AQWKUTLPEMQNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NOS/c13-12(14,15)9-3-1-8(2-4-9)6-16-7-10(18)5-11(16)17/h8-10,18H,1-7H2.
What are the key properties of 4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one?
4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one has a molecular weight of 281.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 168709255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).