4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol

C20H25NO2S — CID 10269002

IUPAC4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
SMILESOc1ccc(SC2CCN(CCC(O)Cc3ccccc3)C2)cc1
InChIInChI=1S/C20H25NO2S/c22-17-6-8-19(9-7-17)24-20-11-13-21(15-20)12-10-18(23)14-16-4-2-1-3-5-16/h1-9,18,20,22-23H,10-15H2
InChIKeyXFXVQMZVLJOTDW-UHFFFAOYSA-N
MW343.49 g/mol
LogP3.55
Rot. Bonds7

About 4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol

4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol (PubChem CID 10269002) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol.

Molecular Properties

Compound Name4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
PubChem CID10269002
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
SMILESOc1ccc(SC2CCN(CCC(O)Cc3ccccc3)C2)cc1
InChIInChI=1S/C20H25NO2S/c22-17-6-8-19(9-7-17)24-20-11-13-21(15-20)12-10-18(23)14-16-4-2-1-3-5-16/h1-9,18,20,22-23H,10-15H2
InChIKeyXFXVQMZVLJOTDW-UHFFFAOYSA-N
XLogP3.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3S)-1-(2-fluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
CID 10291255
2,2-difluoro-4-phenylbutan-1-ol;4-[(3R)-1-(2,2-difluoro-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol
CID 158858050
1,6-diphenylhexane-2,5-diol
CID 15072586
4-[(1S)-4-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylbutyl]phenol
CID 56974173
4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol
CID 155329722
(2R)-1-[4-[(2R)-2-hydroxy-3-phenylpropyl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 92573641
1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid
CID 70446673
1-methyl-3-phenylsulfanylpiperidine
CID 142412320
1-(4-methylpiperazin-1-yl)-3-phenylpropan-2-ol
CID 59799485
3-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propyl]phenol
CID 15048617
4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol
CID 126687343
4-[3-hydroxy-4-(4-hydroxyphenyl)butyl]phenol
CID 66690172

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol?
The IUPAC name of 4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol (CID 10269002) is 4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol.
What is the SMILES notation for 4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol?
The canonical SMILES for 4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol is Oc1ccc(SC2CCN(CCC(O)Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol?
The InChIKey is XFXVQMZVLJOTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c22-17-6-8-19(9-7-17)24-20-11-13-21(15-20)12-10-18(23)14-16-4-2-1-3-5-16/h1-9,18,20,22-23H,10-15H2.
What are the key properties of 4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol?
4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol has a molecular weight of 343.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-hydroxy-4-phenylbutyl)pyrrolidin-3-yl]sulfanylphenol is sourced from PubChem (CID 10269002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).