4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one

C8H12F3NOS — CID 168669155

IUPAC4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one
SMILESCC(N1CC(CS)CC1=O)C(F)(F)F
InChIInChI=1S/C8H12F3NOS/c1-5(8(9,10)11)12-3-6(4-14)2-7(12)13/h5-6,14H,2-4H2,1H3
InChIKeyQPFVKSLDFOEZBM-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.72
Rot. Bonds2

About 4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one

4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one (PubChem CID 168669155) has the molecular formula C8H12F3NOS and a molecular weight of 227.25 g/mol. Its IUPAC name is 4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one
PubChem CID168669155
Molecular FormulaC8H12F3NOS
Molecular Weight227.25 g/mol
Exact Mass227.06
IUPAC Name4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one
SMILESCC(N1CC(CS)CC1=O)C(F)(F)F
InChIInChI=1S/C8H12F3NOS/c1-5(8(9,10)11)12-3-6(4-14)2-7(12)13/h5-6,14H,2-4H2,1H3
InChIKeyQPFVKSLDFOEZBM-UHFFFAOYSA-N
XLogP1.72
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-Bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one
CID 156547732
1-[(2R)-4,4-difluoro-2-(2-sulfanylpropyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 163672162
1-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2-sulfanylpropan-1-one
CID 164163453
N,3-dimethyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 107023494
N-ethyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 107026673
N-cyclopropyl-3-methyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 107026726
3-methyl-N-propyl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 107026741
3-methyl-N-propan-2-yl-2-sulfanyl-N-(2,2,2-trifluoroethyl)butanamide
CID 107026755
N,3-dimethyl-2-sulfanyl-N-(3,3,3-trifluoropropyl)butanamide
CID 107031404
N-(2,2-difluoroethyl)-N,3-dimethyl-2-sulfanylbutanamide
CID 107035802
1-(3,3-Difluoropyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 131142911
S-[[5-oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665826

Frequently Asked Questions

What is the IUPAC name of 4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one (CID 168669155) is 4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one is CC(N1CC(CS)CC1=O)C(F)(F)F.
What is the InChIKey of 4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one?
The InChIKey is QPFVKSLDFOEZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NOS/c1-5(8(9,10)11)12-3-6(4-14)2-7(12)13/h5-6,14H,2-4H2,1H3.
What are the key properties of 4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one?
4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one has a molecular weight of 227.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168669155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).