1-(1-phenylsulfanylethyl)pyrrolidin-2-one

C12H15NOS — CID 11127849

IUPAC1-(1-phenylsulfanylethyl)pyrrolidin-2-one
SMILESCC(Sc1ccccc1)N1CCCC1=O
InChIInChI=1S/C12H15NOS/c1-10(13-9-5-8-12(13)14)15-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyKQMPABVRZDFOPJ-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.75
Rot. Bonds3

About 1-(1-phenylsulfanylethyl)pyrrolidin-2-one

1-(1-phenylsulfanylethyl)pyrrolidin-2-one (PubChem CID 11127849) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-(1-phenylsulfanylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-phenylsulfanylethyl)pyrrolidin-2-one
PubChem CID11127849
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name1-(1-phenylsulfanylethyl)pyrrolidin-2-one
SMILESCC(Sc1ccccc1)N1CCCC1=O
InChIInChI=1S/C12H15NOS/c1-10(13-9-5-8-12(13)14)15-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyKQMPABVRZDFOPJ-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylsulfanylethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1-phenylsulfanylethyl)pyrrolidin-2-one (CID 11127849) is 1-(1-phenylsulfanylethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1-phenylsulfanylethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1-phenylsulfanylethyl)pyrrolidin-2-one is CC(Sc1ccccc1)N1CCCC1=O.
What is the InChIKey of 1-(1-phenylsulfanylethyl)pyrrolidin-2-one?
The InChIKey is KQMPABVRZDFOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-10(13-9-5-8-12(13)14)15-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3.
What are the key properties of 1-(1-phenylsulfanylethyl)pyrrolidin-2-one?
1-(1-phenylsulfanylethyl)pyrrolidin-2-one has a molecular weight of 221.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylsulfanylethyl)pyrrolidin-2-one is sourced from PubChem (CID 11127849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).