(4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone

C12H14FNOS — CID 72717817

IUPAC(4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone
SMILESCSC1CCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C12H14FNOS/c1-16-11-6-7-14(8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3
InChIKeyUBBAVMXIVOGSHT-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.40
Rot. Bonds2

About (4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone

(4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone (PubChem CID 72717817) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is (4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone
PubChem CID72717817
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC Name(4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone
SMILESCSC1CCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C12H14FNOS/c1-16-11-6-7-14(8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3
InChIKeyUBBAVMXIVOGSHT-UHFFFAOYSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone
CID 99882867
(4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413852
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
(4-methylsulfanylpiperidin-1-yl)-phenylmethanone
CID 58285191
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
(4-fluoro-3-methylphenyl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114236873
(4-fluorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535610
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
(3-ethylpiperidin-1-yl)-(4-fluorophenyl)methanone
CID 23552313
(4-fluorophenyl)-[(3S)-3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 172646152
(4-fluorophenyl)-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124759378

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone (CID 72717817) is (4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone is CSC1CCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone?
The InChIKey is UBBAVMXIVOGSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-16-11-6-7-14(8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3.
What are the key properties of (4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone?
(4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone has a molecular weight of 239.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(3-methylsulfanylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 72717817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).