2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine

C16H23NO2S — CID 117473690

IUPAC2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine
SMILESCOc1cccc(C2CCCN2)c1OC1CCSCC1
InChIInChI=1S/C16H23NO2S/c1-18-15-6-2-4-13(14-5-3-9-17-14)16(15)19-12-7-10-20-11-8-12/h2,4,6,12,14,17H,3,5,7-11H2,1H3
InChIKeyYAIHJXSEHGCSIE-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.39
Rot. Bonds4

About 2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine

2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine (PubChem CID 117473690) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine.

Molecular Properties

Compound Name2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine
PubChem CID117473690
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine
SMILESCOc1cccc(C2CCCN2)c1OC1CCSCC1
InChIInChI=1S/C16H23NO2S/c1-18-15-6-2-4-13(14-5-3-9-17-14)16(15)19-12-7-10-20-11-8-12/h2,4,6,12,14,17H,3,5,7-11H2,1H3
InChIKeyYAIHJXSEHGCSIE-UHFFFAOYSA-N
XLogP3.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methoxy-2-(oxan-4-yloxy)phenyl]piperidine
CID 117470804
2-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]piperidine
CID 117443056
(2R)-2-(2-methoxyphenyl)pyrrolidine
CID 7047810
(2R)-2-(4-methoxynaphthalen-1-yl)pyrrolidine;hydrochloride
CID 171196102
(2S)-2-(2-chloro-3-methoxyphenyl)pyrrolidine
CID 130973106
2-(2-chloro-3-methoxyphenyl)pyrrolidine
CID 83703297
(2R)-2-(2,3-dimethoxyphenyl)azetidine;hydrochloride
CID 171197120
3-(2-cyclobutyloxy-3-methoxyphenyl)piperidine
CID 117408157
2-[4-methoxy-3-(thian-4-yloxy)phenyl]piperidine
CID 117492466
(2R)-2-(2,3,4-trimethoxyphenyl)piperidine;hydrochloride
CID 171195335
2-(2,3,4-trimethoxyphenyl)azepane
CID 62543922
2-(2-bromo-3-methoxyphenyl)piperidine
CID 84712674

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine?
The IUPAC name of 2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine (CID 117473690) is 2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine.
What is the SMILES notation for 2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine?
The canonical SMILES for 2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine is COc1cccc(C2CCCN2)c1OC1CCSCC1.
What is the InChIKey of 2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine?
The InChIKey is YAIHJXSEHGCSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-18-15-6-2-4-13(14-5-3-9-17-14)16(15)19-12-7-10-20-11-8-12/h2,4,6,12,14,17H,3,5,7-11H2,1H3.
What are the key properties of 2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine?
2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine has a molecular weight of 293.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-2-(thian-4-yloxy)phenyl]pyrrolidine is sourced from PubChem (CID 117473690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).