2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine

C13H19NS3 — CID 117460049

IUPAC2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine
SMILESCSc1cc(C2CCCN2)cc(SC)c1SC
InChIInChI=1S/C13H19NS3/c1-15-11-7-9(10-5-4-6-14-10)8-12(16-2)13(11)17-3/h7-8,10,14H,4-6H2,1-3H3
InChIKeyKZEJAKGJDVRCCD-UHFFFAOYSA-N
MW285.50 g/mol
LogP4.28
Rot. Bonds4

About 2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine

2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine (PubChem CID 117460049) has the molecular formula C13H19NS3 and a molecular weight of 285.50 g/mol. Its IUPAC name is 2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine
PubChem CID117460049
Molecular FormulaC13H19NS3
Molecular Weight285.50 g/mol
Exact Mass285.07
IUPAC Name2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine
SMILESCSc1cc(C2CCCN2)cc(SC)c1SC
InChIInChI=1S/C13H19NS3/c1-15-11-7-9(10-5-4-6-14-10)8-12(16-2)13(11)17-3/h7-8,10,14H,4-6H2,1-3H3
InChIKeyKZEJAKGJDVRCCD-UHFFFAOYSA-N
XLogP4.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine
CID 117431655
2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)pyrrolidine
CID 117486891
2-(3-fluoro-5-propan-2-ylphenyl)pyrrolidine
CID 84779760
2-(3,5-difluoro-4-methoxyphenyl)pyrrolidine
CID 77131566
2-(4-tert-butyl-3,5-difluorophenyl)pyrrolidine
CID 170256865
2-methyl-4-methylsulfanyl-5-pyrrolidin-2-ylphenol
CID 117320762
3-fluoro-5-[(2R)-pyrrolidin-2-yl]aniline
CID 130614762
2-(3-chloro-4-fluoro-5-propan-2-ylphenyl)pyrrolidine
CID 117356620
2-(2,6-difluoro-3-methylsulfanylphenyl)pyrrolidine
CID 117330920
2-(3-bromo-5-propan-2-ylphenyl)pyrrolidine
CID 84808315
(2S)-2-(3-chloro-5-fluorophenyl)pyrrolidine
CID 66518568
2-(3-fluoro-5-methylphenyl)piperidine
CID 55297533

Frequently Asked Questions

What is the IUPAC name of 2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine?
The IUPAC name of 2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine (CID 117460049) is 2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine.
What is the SMILES notation for 2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine?
The canonical SMILES for 2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine is CSc1cc(C2CCCN2)cc(SC)c1SC.
What is the InChIKey of 2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine?
The InChIKey is KZEJAKGJDVRCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS3/c1-15-11-7-9(10-5-4-6-14-10)8-12(16-2)13(11)17-3/h7-8,10,14H,4-6H2,1-3H3.
What are the key properties of 2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine?
2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine has a molecular weight of 285.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,5-tris(methylsulfanyl)phenyl]pyrrolidine is sourced from PubChem (CID 117460049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).