3-(2-methoxyethylsulfanyl)pyrrolidin-2-one

C7H13NO2S — CID 131224477

IUPAC3-(2-methoxyethylsulfanyl)pyrrolidin-2-one
SMILESCOCCSC1CCNC1=O
InChIInChI=1S/C7H13NO2S/c1-10-4-5-11-6-2-3-8-7(6)9/h6H,2-5H2,1H3,(H,8,9)
InChIKeyXVCZDEJTZDFBBD-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.25
Rot. Bonds4

About 3-(2-methoxyethylsulfanyl)pyrrolidin-2-one

3-(2-methoxyethylsulfanyl)pyrrolidin-2-one (PubChem CID 131224477) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)pyrrolidin-2-one
PubChem CID131224477
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name3-(2-methoxyethylsulfanyl)pyrrolidin-2-one
SMILESCOCCSC1CCNC1=O
InChIInChI=1S/C7H13NO2S/c1-10-4-5-11-6-2-3-8-7(6)9/h6H,2-5H2,1H3,(H,8,9)
InChIKeyXVCZDEJTZDFBBD-UHFFFAOYSA-N
XLogP0.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanyl)pyrrolidin-2-one?
The IUPAC name of 3-(2-methoxyethylsulfanyl)pyrrolidin-2-one (CID 131224477) is 3-(2-methoxyethylsulfanyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)pyrrolidin-2-one?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)pyrrolidin-2-one is COCCSC1CCNC1=O.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)pyrrolidin-2-one?
The InChIKey is XVCZDEJTZDFBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-10-4-5-11-6-2-3-8-7(6)9/h6H,2-5H2,1H3,(H,8,9).
What are the key properties of 3-(2-methoxyethylsulfanyl)pyrrolidin-2-one?
3-(2-methoxyethylsulfanyl)pyrrolidin-2-one has a molecular weight of 175.25 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)pyrrolidin-2-one is sourced from PubChem (CID 131224477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).