4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol

C20H24FNOS — CID 10291255

IUPAC4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
SMILESOc1ccc(S[C@H]2CCN(CC(F)CCc3ccccc3)C2)cc1
InChIInChI=1S/C20H24FNOS/c21-17(7-6-16-4-2-1-3-5-16)14-22-13-12-20(15-22)24-19-10-8-18(23)9-11-19/h1-5,8-11,17,20,23H,6-7,12-15H2/t17?,20-/m0/s1
InChIKeyQWRNWSJHVMHKRN-OZBJMMHXSA-N
MW345.48 g/mol
LogP4.53
Rot. Bonds7

About 4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol

4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol (PubChem CID 10291255) has the molecular formula C20H24FNOS and a molecular weight of 345.48 g/mol. Its IUPAC name is 4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol.

Molecular Properties

Compound Name4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
PubChem CID10291255
Molecular FormulaC20H24FNOS
Molecular Weight345.48 g/mol
Exact Mass345.16
IUPAC Name4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
SMILESOc1ccc(S[C@H]2CCN(CC(F)CCc3ccccc3)C2)cc1
InChIInChI=1S/C20H24FNOS/c21-17(7-6-16-4-2-1-3-5-16)14-22-13-12-20(15-22)24-19-10-8-18(23)9-11-19/h1-5,8-11,17,20,23H,6-7,12-15H2/t17?,20-/m0/s1
InChIKeyQWRNWSJHVMHKRN-OZBJMMHXSA-N
XLogP4.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
CID 158858050
4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
CID 10269002
4-[1-(4-hydroxyphenyl)-3-phenylpropyl]phenol
CID 13030783
4-[2-(4-phenylpiperidin-1-yl)ethyl]phenol
CID 14819324
4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol
CID 155329722
4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol
CID 143402498
1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid
CID 70446673
3-(2-fluoro-4-phenylbutyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 155525754
4-phenyl-1-(3-propan-2-ylpyrrolidin-1-yl)butan-2-amine
CID 114929839
1-(4-methylpiperidin-1-yl)-4-phenylbutan-2-amine
CID 114929474
4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol
CID 126687343
4-[(1S,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CID 6603988

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol?
The IUPAC name of 4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol (CID 10291255) is 4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol.
What is the SMILES notation for 4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol?
The canonical SMILES for 4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol is Oc1ccc(S[C@H]2CCN(CC(F)CCc3ccccc3)C2)cc1.
What is the InChIKey of 4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol?
The InChIKey is QWRNWSJHVMHKRN-OZBJMMHXSA-N. The full InChI is InChI=1S/C20H24FNOS/c21-17(7-6-16-4-2-1-3-5-16)14-22-13-12-20(15-22)24-19-10-8-18(23)9-11-19/h1-5,8-11,17,20,23H,6-7,12-15H2/t17?,20-/m0/s1.
What are the key properties of 4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol?
4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol has a molecular weight of 345.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol is sourced from PubChem (CID 10291255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).