2-[3-(thian-4-yl)phenyl]pyrrolidine

C15H21NS — CID 117372154

IUPAC2-[3-(thian-4-yl)phenyl]pyrrolidine
SMILESc1cc(C2CCSCC2)cc(C2CCCN2)c1
InChIInChI=1S/C15H21NS/c1-3-13(12-6-9-17-10-7-12)11-14(4-1)15-5-2-8-16-15/h1,3-4,11-12,15-16H,2,5-10H2
InChIKeyOEZNYHAZIALWDS-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.72
Rot. Bonds2

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

2-[3-(thian-4-yl)phenyl]pyrrolidine (PubChem CID 117372154) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 2-[3-(thian-4-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name2-[3-(thian-4-yl)phenyl]pyrrolidine
PubChem CID117372154
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name2-[3-(thian-4-yl)phenyl]pyrrolidine
SMILESc1cc(C2CCSCC2)cc(C2CCCN2)c1
InChIInChI=1S/C15H21NS/c1-3-13(12-6-9-17-10-7-12)11-14(4-1)15-5-2-8-16-15/h1,3-4,11-12,15-16H,2,5-10H2
InChIKeyOEZNYHAZIALWDS-UHFFFAOYSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4,4-dimethylcyclohexyl)phenyl]piperidine
CID 117431747
2-(3-iodophenyl)pyrrolidine;hydrochloride
CID 154803675
2-(3-methylphenyl)pyrrolidine;hydrochloride
CID 45156256
(2S)-2-(3-ethenylphenyl)pyrrolidine
CID 55252972
N,N-dimethyl-3-pyrrolidin-2-ylaniline
CID 3982054
3-[(2S)-piperidin-2-yl]phenol
CID 55277853
(2R)-2-(3-iodophenyl)piperidine
CID 7048045
(2R)-2-(3-chlorophenyl)piperidine;hydrochloride
CID 154574647
(2R)-2-(3-methylphenyl)azepane
CID 7048257
4-phenylthiane
CID 601191
(2R)-2-(3-methylsulfonylphenyl)pyrrolidine;hydrochloride
CID 162344454
2-(3-pentan-3-ylphenyl)pyrrolidine
CID 83836317

Frequently Asked Questions

What is the IUPAC name of 2-[3-(thian-4-yl)phenyl]pyrrolidine?
The IUPAC name of 2-[3-(thian-4-yl)phenyl]pyrrolidine (CID 117372154) is 2-[3-(thian-4-yl)phenyl]pyrrolidine.
What is the SMILES notation for 2-[3-(thian-4-yl)phenyl]pyrrolidine?
The canonical SMILES for 2-[3-(thian-4-yl)phenyl]pyrrolidine is c1cc(C2CCSCC2)cc(C2CCCN2)c1.
What is the InChIKey of 2-[3-(thian-4-yl)phenyl]pyrrolidine?
The InChIKey is OEZNYHAZIALWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-3-13(12-6-9-17-10-7-12)11-14(4-1)15-5-2-8-16-15/h1,3-4,11-12,15-16H,2,5-10H2.
What are the key properties of 2-[3-(thian-4-yl)phenyl]pyrrolidine?
2-[3-(thian-4-yl)phenyl]pyrrolidine has a molecular weight of 247.41 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thian-4-yl)phenyl]pyrrolidine is sourced from PubChem (CID 117372154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).