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

C16H23NOS — CID 117444975

IUPAC2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine
SMILESc1cc(CC2CCCN2)cc(OC2CCSCC2)c1
InChIInChI=1S/C16H23NOS/c1-3-13(11-14-4-2-8-17-14)12-16(5-1)18-15-6-9-19-10-7-15/h1,3,5,12,14-15,17H,2,4,6-11H2
InChIKeyULYXBAAKKAXIBM-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.26
Rot. Bonds4

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

2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine (PubChem CID 117444975) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine
PubChem CID117444975
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine
SMILESc1cc(CC2CCCN2)cc(OC2CCSCC2)c1
InChIInChI=1S/C16H23NOS/c1-3-13(11-14-4-2-8-17-14)12-16(5-1)18-15-6-9-19-10-7-15/h1,3,5,12,14-15,17H,2,4,6-11H2
InChIKeyULYXBAAKKAXIBM-UHFFFAOYSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(thiolan-3-yloxy)phenyl]methyl]piperidine
CID 117444980
1-[[3-(thian-4-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117413869
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidine
CID 7022802
2-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrrolidine
CID 117359786
3-[[3-(thian-3-yloxy)phenyl]methyl]piperidine
CID 117470997
2-[(3-bromo-4-cyclobutyloxyphenyl)methyl]pyrrolidine
CID 117495047
2-[[3-(2,2-difluoropropyl)phenyl]methyl]pyrrolidine
CID 117351207
2-[[4-(thietan-3-yloxy)phenyl]methyl]piperidine
CID 117413830
3-[(3-cyclopropyloxyphenyl)methyl]pyrrolidine
CID 84785505
2-[[2-methoxy-3-(thiolan-3-yloxy)phenyl]methyl]piperidine
CID 117492500
2-[(3-chlorophenyl)methyl]azepane
CID 5094056
2-[(3-fluorophenyl)methyl]azepane
CID 62544707

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine?
The IUPAC name of 2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine (CID 117444975) is 2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine?
The canonical SMILES for 2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine is c1cc(CC2CCCN2)cc(OC2CCSCC2)c1.
What is the InChIKey of 2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine?
The InChIKey is ULYXBAAKKAXIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-3-13(11-14-4-2-8-17-14)12-16(5-1)18-15-6-9-19-10-7-15/h1,3,5,12,14-15,17H,2,4,6-11H2.
What are the key properties of 2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine?
2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine has a molecular weight of 277.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(thian-4-yloxy)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 117444975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).