2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine

C16H23NO2S — CID 117473686

IUPAC2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine
SMILESCOc1cc(C2(C)CCCN2)ccc1OC1CCSC1
InChIInChI=1S/C16H23NO2S/c1-16(7-3-8-17-16)12-4-5-14(15(10-12)18-2)19-13-6-9-20-11-13/h4-5,10,13,17H,3,6-9,11H2,1-2H3
InChIKeyPGXDVTULKXLCLS-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.18
Rot. Bonds4

About 2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine

2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine (PubChem CID 117473686) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine
PubChem CID117473686
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine
SMILESCOc1cc(C2(C)CCCN2)ccc1OC1CCSC1
InChIInChI=1S/C16H23NO2S/c1-16(7-3-8-17-16)12-4-5-14(15(10-12)18-2)19-13-6-9-20-11-13/h4-5,10,13,17H,3,6-9,11H2,1-2H3
InChIKeyPGXDVTULKXLCLS-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpyrrolidine
CID 117401425
O-[[3-methoxy-4-(thiolan-3-yloxy)phenyl]methyl]hydroxylamine
CID 117391644
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentan-1-amine
CID 117448437
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol
CID 117384320
2-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrrolidine
CID 117426832
5-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-1H-pyrazol-3-amine
CID 117470678
3-(3-cyclopentyloxy-4-methoxyphenoxy)thiolane
CID 54051330
5-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-1,2-oxazol-3-amine
CID 117472099
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493404
2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]propan-1-amine
CID 117422309
2-(4-cyclopentyloxyphenyl)-2-methylpyrrolidine
CID 117366157
2-(3,4-dimethoxyphenyl)-2-propan-2-ylpyrrolidine
CID 66467199

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine?
The IUPAC name of 2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine (CID 117473686) is 2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine.
What is the SMILES notation for 2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine?
The canonical SMILES for 2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine is COc1cc(C2(C)CCCN2)ccc1OC1CCSC1.
What is the InChIKey of 2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine?
The InChIKey is PGXDVTULKXLCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-16(7-3-8-17-16)12-4-5-14(15(10-12)18-2)19-13-6-9-20-11-13/h4-5,10,13,17H,3,6-9,11H2,1-2H3.
What are the key properties of 2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine?
2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine has a molecular weight of 293.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-2-methylpyrrolidine is sourced from PubChem (CID 117473686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).