4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine

C17H20N2OS — CID 18357117

IUPAC4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine
SMILESCSc1ccc(OC2CCN(c3ccncc3)C2)cc1C
InChIInChI=1S/C17H20N2OS/c1-13-11-15(3-4-17(13)21-2)20-16-7-10-19(12-16)14-5-8-18-9-6-14/h3-6,8-9,11,16H,7,10,12H2,1-2H3
InChIKeySRNCGRNBFLCBMR-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.77
Rot. Bonds4

About 4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine

4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine (PubChem CID 18357117) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine.

Molecular Properties

Compound Name4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine
PubChem CID18357117
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine
SMILESCSc1ccc(OC2CCN(c3ccncc3)C2)cc1C
InChIInChI=1S/C17H20N2OS/c1-13-11-15(3-4-17(13)21-2)20-16-7-10-19(12-16)14-5-8-18-9-6-14/h3-6,8-9,11,16H,7,10,12H2,1-2H3
InChIKeySRNCGRNBFLCBMR-UHFFFAOYSA-N
XLogP3.77
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine?
The IUPAC name of 4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine (CID 18357117) is 4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine.
What is the SMILES notation for 4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine?
The canonical SMILES for 4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine is CSc1ccc(OC2CCN(c3ccncc3)C2)cc1C.
What is the InChIKey of 4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine?
The InChIKey is SRNCGRNBFLCBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13-11-15(3-4-17(13)21-2)20-16-7-10-19(12-16)14-5-8-18-9-6-14/h3-6,8-9,11,16H,7,10,12H2,1-2H3.
What are the key properties of 4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine?
4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine has a molecular weight of 300.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-4-methylsulfanylphenoxy)pyrrolidin-1-yl]pyridine is sourced from PubChem (CID 18357117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).