2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

C14H18FNO2S — CID 103727317

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCC1(O)CCN(C(=O)CSCc2ccc(F)cc2)C1
InChIInChI=1S/C14H18FNO2S/c1-14(18)6-7-16(10-14)13(17)9-19-8-11-2-4-12(15)5-3-11/h2-5,18H,6-10H2,1H3
InChIKeyPFYRVSGQPDTSOJ-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.04
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone

2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (PubChem CID 103727317) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
PubChem CID103727317
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
SMILESCC1(O)CCN(C(=O)CSCc2ccc(F)cc2)C1
InChIInChI=1S/C14H18FNO2S/c1-14(18)6-7-16(10-14)13(17)9-19-8-11-2-4-12(15)5-3-11/h2-5,18H,6-10H2,1H3
InChIKeyPFYRVSGQPDTSOJ-UHFFFAOYSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 103356132
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727206
2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727182
1-[(4-fluorophenyl)methyl]-3-methylpyrrolidin-3-ol
CID 103728801
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
1-(4-fluorophenyl)-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-2-one
CID 103356858
(4-fluoro-2-methylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103820490
2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727076
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 103730598
2-[(4-fluorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775253
3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 166586133
methyl (3R)-1-[3-(4-fluorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylate
CID 97022319

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone (CID 103727317) is 2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is CC1(O)CCN(C(=O)CSCc2ccc(F)cc2)C1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
The InChIKey is PFYRVSGQPDTSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-14(18)6-7-16(10-14)13(17)9-19-8-11-2-4-12(15)5-3-11/h2-5,18H,6-10H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone?
2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 283.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 103727317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).