3-phenylsulfanylpyrrolidine

C10H13NS — CID 18337182

IUPAC3-phenylsulfanylpyrrolidine
SMILESc1ccc(SC2CCNC2)cc1
InChIInChI=1S/C10H13NS/c1-2-4-9(5-3-1)12-10-6-7-11-8-10/h1-5,10-11H,6-8H2
InChIKeyIFSIBDBOTGJAFN-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.14
Rot. Bonds2

About 3-phenylsulfanylpyrrolidine

3-phenylsulfanylpyrrolidine (PubChem CID 18337182) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 3-phenylsulfanylpyrrolidine.

Molecular Properties

Compound Name3-phenylsulfanylpyrrolidine
PubChem CID18337182
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name3-phenylsulfanylpyrrolidine
SMILESc1ccc(SC2CCNC2)cc1
InChIInChI=1S/C10H13NS/c1-2-4-9(5-3-1)12-10-6-7-11-8-10/h1-5,10-11H,6-8H2
InChIKeyIFSIBDBOTGJAFN-UHFFFAOYSA-N
XLogP2.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylpyrrolidine?
The IUPAC name of 3-phenylsulfanylpyrrolidine (CID 18337182) is 3-phenylsulfanylpyrrolidine.
What is the SMILES notation for 3-phenylsulfanylpyrrolidine?
The canonical SMILES for 3-phenylsulfanylpyrrolidine is c1ccc(SC2CCNC2)cc1.
What is the InChIKey of 3-phenylsulfanylpyrrolidine?
The InChIKey is IFSIBDBOTGJAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-2-4-9(5-3-1)12-10-6-7-11-8-10/h1-5,10-11H,6-8H2.
What are the key properties of 3-phenylsulfanylpyrrolidine?
3-phenylsulfanylpyrrolidine has a molecular weight of 179.29 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylpyrrolidine is sourced from PubChem (CID 18337182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).