3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one

C13H17NOS — CID 3316051

IUPAC3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCSc1ccccc1)N1CCCC1
InChIInChI=1S/C13H17NOS/c15-13(14-9-4-5-10-14)8-11-16-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyHBARXHJNGNDQAS-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.79
Rot. Bonds4

About 3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one

3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 3316051) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID3316051
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCSc1ccccc1)N1CCCC1
InChIInChI=1S/C13H17NOS/c15-13(14-9-4-5-10-14)8-11-16-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyHBARXHJNGNDQAS-UHFFFAOYSA-N
XLogP2.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 3316051) is 3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one is O=C(CCSc1ccccc1)N1CCCC1.
What is the InChIKey of 3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is HBARXHJNGNDQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c15-13(14-9-4-5-10-14)8-11-16-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2.
What are the key properties of 3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one?
3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 235.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 3316051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).