3-[3-(thian-3-yloxy)phenyl]pyrrolidine

C15H21NOS — CID 117413808

IUPAC3-[3-(thian-3-yloxy)phenyl]pyrrolidine
SMILESc1cc(OC2CCCSC2)cc(C2CCNC2)c1
InChIInChI=1S/C15H21NOS/c1-3-12(13-6-7-16-10-13)9-14(4-1)17-15-5-2-8-18-11-15/h1,3-4,9,13,15-16H,2,5-8,10-11H2
InChIKeyHRLKWWBMOSFUOH-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.04
Rot. Bonds3

About 3-[3-(thian-3-yloxy)phenyl]pyrrolidine

3-[3-(thian-3-yloxy)phenyl]pyrrolidine (PubChem CID 117413808) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-[3-(thian-3-yloxy)phenyl]pyrrolidine.

Molecular Properties

Compound Name3-[3-(thian-3-yloxy)phenyl]pyrrolidine
PubChem CID117413808
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name3-[3-(thian-3-yloxy)phenyl]pyrrolidine
SMILESc1cc(OC2CCCSC2)cc(C2CCNC2)c1
InChIInChI=1S/C15H21NOS/c1-3-12(13-6-7-16-10-13)9-14(4-1)17-15-5-2-8-18-11-15/h1,3-4,9,13,15-16H,2,5-8,10-11H2
InChIKeyHRLKWWBMOSFUOH-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(thian-3-yloxy)phenyl]methyl]piperidine
CID 117470997
3-(3-ethoxyphenyl)pyrrolidine
CID 62064360
3-(3-ethoxyphenyl)pyrrolidine;hydrochloride
CID 169498382
3-[(3S)-pyrrolidin-3-yl]aniline
CID 86324837
1-[3-(thian-3-yloxy)phenyl]cyclobutan-1-amine
CID 117413862
3-[3-(3,3-difluoropropoxy)phenyl]pyrrolidine
CID 84702599
2-amino-1-[3-(thian-3-yloxy)phenyl]ethanone
CID 115005156
(3-piperidin-3-ylphenoxy)phosphane
CID 144633040
4-[[4-(thian-3-yloxy)phenyl]methyl]piperidine
CID 117471004
2-[4-(thian-3-yloxy)phenyl]piperidine
CID 117445021
3-pyrrolidin-3-ylphenol
CID 12937992
2-(methylamino)-1-[3-(thian-3-yloxy)phenyl]ethanone
CID 117418026

Frequently Asked Questions

What is the IUPAC name of 3-[3-(thian-3-yloxy)phenyl]pyrrolidine?
The IUPAC name of 3-[3-(thian-3-yloxy)phenyl]pyrrolidine (CID 117413808) is 3-[3-(thian-3-yloxy)phenyl]pyrrolidine.
What is the SMILES notation for 3-[3-(thian-3-yloxy)phenyl]pyrrolidine?
The canonical SMILES for 3-[3-(thian-3-yloxy)phenyl]pyrrolidine is c1cc(OC2CCCSC2)cc(C2CCNC2)c1.
What is the InChIKey of 3-[3-(thian-3-yloxy)phenyl]pyrrolidine?
The InChIKey is HRLKWWBMOSFUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-3-12(13-6-7-16-10-13)9-14(4-1)17-15-5-2-8-18-11-15/h1,3-4,9,13,15-16H,2,5-8,10-11H2.
What are the key properties of 3-[3-(thian-3-yloxy)phenyl]pyrrolidine?
3-[3-(thian-3-yloxy)phenyl]pyrrolidine has a molecular weight of 263.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(thian-3-yloxy)phenyl]pyrrolidine is sourced from PubChem (CID 117413808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).