3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine

C13H19NO2S — CID 117386712

IUPAC3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine
SMILESCOc1ccc(C2CCNC2)c(OC)c1SC
InChIInChI=1S/C13H19NO2S/c1-15-11-5-4-10(9-6-7-14-8-9)12(16-2)13(11)17-3/h4-5,9,14H,6-8H2,1-3H3
InChIKeyOQKLWXCVZJITQP-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.50
Rot. Bonds4

About 3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine

3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine (PubChem CID 117386712) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine.

Molecular Properties

Compound Name3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine
PubChem CID117386712
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine
SMILESCOc1ccc(C2CCNC2)c(OC)c1SC
InChIInChI=1S/C13H19NO2S/c1-15-11-5-4-10(9-6-7-14-8-9)12(16-2)13(11)17-3/h4-5,9,14H,6-8H2,1-3H3
InChIKeyOQKLWXCVZJITQP-UHFFFAOYSA-N
XLogP2.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethoxy-3-methylsulfanylphenyl)piperidine
CID 117422244
4-(2,4-dimethoxy-3-methylsulfanylphenyl)piperidine
CID 117422234
3-(3,4-dimethoxy-2-methylphenyl)pyrrolidine
CID 84686824
3-(2,4-dimethoxy-3-propan-2-ylphenyl)pyrrolidine
CID 117377277
3-(2-methoxy-4-methylsulfanylphenyl)pyrrolidine
CID 117320772
4-(3-methoxy-2-methylsulfanylphenyl)piperidine
CID 117347828
3-(3-methoxy-2,4-dimethylphenyl)pyrrolidine
CID 117293921
4-(2,4-dimethoxy-3-methylphenyl)azepane
CID 82297126
3-(2-bromo-3-methoxyphenyl)pyrrolidine
CID 83730898
3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)pyrrolidine
CID 117435702
3-[4-fluoro-2-methoxy-3-(methoxymethyl)phenyl]pyrrolidine
CID 117351158
3-[2,3-dimethoxy-4-(methoxymethyl)phenyl]pyrrolidine
CID 117381710

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine?
The IUPAC name of 3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine (CID 117386712) is 3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine.
What is the SMILES notation for 3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine?
The canonical SMILES for 3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine is COc1ccc(C2CCNC2)c(OC)c1SC.
What is the InChIKey of 3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine?
The InChIKey is OQKLWXCVZJITQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-15-11-5-4-10(9-6-7-14-8-9)12(16-2)13(11)17-3/h4-5,9,14H,6-8H2,1-3H3.
What are the key properties of 3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine?
3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine has a molecular weight of 253.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxy-3-methylsulfanylphenyl)pyrrolidine is sourced from PubChem (CID 117386712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).