(3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine

C28H41NS2 — CID 11282480

IUPAC(3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine
SMILESCCCCCCCCCCCCN1C[C@@H](Sc2ccccc2)[C@H](Sc2ccccc2)C1
InChIInChI=1S/C28H41NS2/c1-2-3-4-5-6-7-8-9-10-17-22-29-23-27(30-25-18-13-11-14-19-25)28(24-29)31-26-20-15-12-16-21-26/h11-16,18-21,27-28H,2-10,17,22-24H2,1H3/t27-,28-/m1/s1
InChIKeyZHOUMXBGEDILFA-VSGBNLITSA-N
MW455.78 g/mol
LogP8.54
Rot. Bonds15

About (3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine

(3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine (PubChem CID 11282480) has the molecular formula C28H41NS2 and a molecular weight of 455.78 g/mol. Its IUPAC name is (3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine
PubChem CID11282480
Molecular FormulaC28H41NS2
Molecular Weight455.78 g/mol
Exact Mass455.27
IUPAC Name(3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine
SMILESCCCCCCCCCCCCN1C[C@@H](Sc2ccccc2)[C@H](Sc2ccccc2)C1
InChIInChI=1S/C28H41NS2/c1-2-3-4-5-6-7-8-9-10-17-22-29-23-27(30-25-18-13-11-14-19-25)28(24-29)31-26-20-15-12-16-21-26/h11-16,18-21,27-28H,2-10,17,22-24H2,1H3/t27-,28-/m1/s1
InChIKeyZHOUMXBGEDILFA-VSGBNLITSA-N
XLogP8.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.78
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine 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

(3aS,6aR)-5-octyl-2,2-diphenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10785977
(3S,4S)-1-hexadecylpyrrolidine-3,4-diol
CID 129411144
3-benzyl-1-octylpyrrolidine
CID 58576677
1-benzyl-4-heptylpiperazine
CID 22088087
N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide
CID 67635740
3-heptyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 165145974
pentadecan-3-ylsulfanylbenzene
CID 22237783
1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide
CID 2783716
5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide
CID 2783737
(3S,5S)-1-butyl-3-chloro-5-phenylpiperidine
CID 101182718
2-benzyl-1-octylaziridine
CID 102467094
(5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one
CID 95091827

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine?
The IUPAC name of (3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine (CID 11282480) is (3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine.
What is the SMILES notation for (3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine?
The canonical SMILES for (3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine is CCCCCCCCCCCCN1C[C@@H](Sc2ccccc2)[C@H](Sc2ccccc2)C1.
What is the InChIKey of (3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine?
The InChIKey is ZHOUMXBGEDILFA-VSGBNLITSA-N. The full InChI is InChI=1S/C28H41NS2/c1-2-3-4-5-6-7-8-9-10-17-22-29-23-27(30-25-18-13-11-14-19-25)28(24-29)31-26-20-15-12-16-21-26/h11-16,18-21,27-28H,2-10,17,22-24H2,1H3/t27-,28-/m1/s1.
What are the key properties of (3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine?
(3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine has a molecular weight of 455.78 g/mol, XLogP of 8.54, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine is sourced from PubChem (CID 11282480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).