2-phenylsulfanylpyrrolidine

C10H13NS — CID 105438444

IUPAC2-phenylsulfanylpyrrolidine
SMILESc1ccc(SC2CCCN2)cc1
InChIInChI=1S/C10H13NS/c1-2-5-9(6-3-1)12-10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2
InChIKeyMVBUMJHVVLVOLV-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.49
Rot. Bonds2

About 2-phenylsulfanylpyrrolidine

2-phenylsulfanylpyrrolidine (PubChem CID 105438444) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 2-phenylsulfanylpyrrolidine.

Molecular Properties

Compound Name2-phenylsulfanylpyrrolidine
PubChem CID105438444
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name2-phenylsulfanylpyrrolidine
SMILESc1ccc(SC2CCCN2)cc1
InChIInChI=1S/C10H13NS/c1-2-5-9(6-3-1)12-10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2
InChIKeyMVBUMJHVVLVOLV-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylpyrrolidine?
The IUPAC name of 2-phenylsulfanylpyrrolidine (CID 105438444) is 2-phenylsulfanylpyrrolidine.
What is the SMILES notation for 2-phenylsulfanylpyrrolidine?
The canonical SMILES for 2-phenylsulfanylpyrrolidine is c1ccc(SC2CCCN2)cc1.
What is the InChIKey of 2-phenylsulfanylpyrrolidine?
The InChIKey is MVBUMJHVVLVOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-2-5-9(6-3-1)12-10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2.
What are the key properties of 2-phenylsulfanylpyrrolidine?
2-phenylsulfanylpyrrolidine has a molecular weight of 179.29 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylpyrrolidine is sourced from PubChem (CID 105438444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).