4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol

C20H23NOS2 — CID 155329722

IUPAC4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol
SMILESOc1ccc(SCN2C[C@H]3CC(Sc4ccccc4)C[C@H]3C2)cc1
InChIInChI=1S/C20H23NOS2/c22-17-6-8-18(9-7-17)23-14-21-12-15-10-20(11-16(15)13-21)24-19-4-2-1-3-5-19/h1-9,15-16,20,22H,10-14H2/t15-,16+,20?
InChIKeyGSVPVRQZPDAVNC-NYTJIUQPSA-N
MW357.54 g/mol
LogP4.94
Rot. Bonds5

About 4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol

4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol (PubChem CID 155329722) has the molecular formula C20H23NOS2 and a molecular weight of 357.54 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol
PubChem CID155329722
Molecular FormulaC20H23NOS2
Molecular Weight357.54 g/mol
Exact Mass357.12
IUPAC Name4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol
SMILESOc1ccc(SCN2C[C@H]3CC(Sc4ccccc4)C[C@H]3C2)cc1
InChIInChI=1S/C20H23NOS2/c22-17-6-8-18(9-7-17)23-14-21-12-15-10-20(11-16(15)13-21)24-19-4-2-1-3-5-19/h1-9,15-16,20,22H,10-14H2/t15-,16+,20?
InChIKeyGSVPVRQZPDAVNC-NYTJIUQPSA-N
XLogP4.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol?
The IUPAC name of 4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol (CID 155329722) is 4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol.
What is the SMILES notation for 4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol?
The canonical SMILES for 4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol is Oc1ccc(SCN2C[C@H]3CC(Sc4ccccc4)C[C@H]3C2)cc1.
What is the InChIKey of 4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol?
The InChIKey is GSVPVRQZPDAVNC-NYTJIUQPSA-N. The full InChI is InChI=1S/C20H23NOS2/c22-17-6-8-18(9-7-17)23-14-21-12-15-10-20(11-16(15)13-21)24-19-4-2-1-3-5-19/h1-9,15-16,20,22H,10-14H2/t15-,16+,20?.
What are the key properties of 4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol?
4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol has a molecular weight of 357.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methylsulfanyl]phenol is sourced from PubChem (CID 155329722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).