4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol

C20H24N2OS — CID 126687343

IUPAC4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol
SMILESOc1ccc(SCN2C[C@@H]3CN(Cc4ccccc4)C[C@@H]3C2)cc1
InChIInChI=1S/C20H24N2OS/c23-19-6-8-20(9-7-19)24-15-22-13-17-11-21(12-18(17)14-22)10-16-4-2-1-3-5-16/h1-9,17-18,23H,10-15H2/t17-,18+
InChIKeyGYAJAHCWGICICX-HDICACEKSA-N
MW340.49 g/mol
LogP3.51
Rot. Bonds5

About 4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol

4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol (PubChem CID 126687343) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol
PubChem CID126687343
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol
SMILESOc1ccc(SCN2C[C@@H]3CN(Cc4ccccc4)C[C@@H]3C2)cc1
InChIInChI=1S/C20H24N2OS/c23-19-6-8-20(9-7-19)24-15-22-13-17-11-21(12-18(17)14-22)10-16-4-2-1-3-5-16/h1-9,17-18,23H,10-15H2/t17-,18+
InChIKeyGYAJAHCWGICICX-HDICACEKSA-N
XLogP3.51
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol
CID 155329722
4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol
CID 126687196
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-benzyl-4-(4-hydroxyphenyl)piperidine-3,5-diol
CID 22127210
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
2-benzyl-6-(4-hydroxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one
CID 71038902

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol?
The IUPAC name of 4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol (CID 126687343) is 4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol.
What is the SMILES notation for 4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol?
The canonical SMILES for 4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol is Oc1ccc(SCN2C[C@@H]3CN(Cc4ccccc4)C[C@@H]3C2)cc1.
What is the InChIKey of 4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol?
The InChIKey is GYAJAHCWGICICX-HDICACEKSA-N. The full InChI is InChI=1S/C20H24N2OS/c23-19-6-8-20(9-7-19)24-15-22-13-17-11-21(12-18(17)14-22)10-16-4-2-1-3-5-16/h1-9,17-18,23H,10-15H2/t17-,18+.
What are the key properties of 4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol?
4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol has a molecular weight of 340.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methylsulfanyl]phenol is sourced from PubChem (CID 126687343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).