1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone

C10H16F3NO2S — CID 110023718

IUPAC1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone
SMILESCC(O)C1CCN(C(=O)CSCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO2S/c1-7(15)8-2-3-14(4-8)9(16)5-17-6-10(11,12)13/h7-8,15H,2-6H2,1H3
InChIKeyYVVLVEXMBNLZRR-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.51
Rot. Bonds4

About 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone

1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone (PubChem CID 110023718) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone
PubChem CID110023718
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone
SMILESCC(O)C1CCN(C(=O)CSCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO2S/c1-7(15)8-2-3-14(4-8)9(16)5-17-6-10(11,12)13/h7-8,15H,2-6H2,1H3
InChIKeyYVVLVEXMBNLZRR-UHFFFAOYSA-N
XLogP1.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2,2-Difluoro-1-hydroxyethyl)pyrrolidin-1-yl]ethan-1-one
CID 118883062
2,2-Difluoro-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 103513980
4-Tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 109380333
N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide
CID 109886911
1-[4-(Hydroxymethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone
CID 109889501
1-[3-(Hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone
CID 109889714
1-(3-Hydroxy-4-methylpiperidin-1-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone
CID 109957883
2-(3-Methylbutylsulfanyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112328980
Thiolan-2-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
CID 112328984
3-Ethylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112329008
2-Butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112329171
2-Tert-butylsulfanyl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112329215

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone?
The IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone (CID 110023718) is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone?
The canonical SMILES for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone is CC(O)C1CCN(C(=O)CSCC(F)(F)F)C1.
What is the InChIKey of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone?
The InChIKey is YVVLVEXMBNLZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c1-7(15)8-2-3-14(4-8)9(16)5-17-6-10(11,12)13/h7-8,15H,2-6H2,1H3.
What are the key properties of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone?
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone has a molecular weight of 271.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethylsulfanyl)ethanone is sourced from PubChem (CID 110023718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).