3,3-bis(methylsulfanyl)pyrrolidin-2-one

C6H11NOS2 — CID 11480780

IUPAC3,3-bis(methylsulfanyl)pyrrolidin-2-one
SMILESCSC1(SC)CCNC1=O
InChIInChI=1S/C6H11NOS2/c1-9-6(10-2)3-4-7-5(6)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyUQTXQYQZIIGZSB-UHFFFAOYSA-N
MW177.29 g/mol
LogP0.93
Rot. Bonds2

About 3,3-bis(methylsulfanyl)pyrrolidin-2-one

3,3-bis(methylsulfanyl)pyrrolidin-2-one (PubChem CID 11480780) has the molecular formula C6H11NOS2 and a molecular weight of 177.29 g/mol. Its IUPAC name is 3,3-bis(methylsulfanyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3,3-bis(methylsulfanyl)pyrrolidin-2-one
PubChem CID11480780
Molecular FormulaC6H11NOS2
Molecular Weight177.29 g/mol
Exact Mass177.03
IUPAC Name3,3-bis(methylsulfanyl)pyrrolidin-2-one
SMILESCSC1(SC)CCNC1=O
InChIInChI=1S/C6H11NOS2/c1-9-6(10-2)3-4-7-5(6)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyUQTXQYQZIIGZSB-UHFFFAOYSA-N
XLogP0.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-bis(methylsulfanyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methylsulfanyl)pyrrolidin-2-one?
The IUPAC name of 3,3-bis(methylsulfanyl)pyrrolidin-2-one (CID 11480780) is 3,3-bis(methylsulfanyl)pyrrolidin-2-one.
What is the SMILES notation for 3,3-bis(methylsulfanyl)pyrrolidin-2-one?
The canonical SMILES for 3,3-bis(methylsulfanyl)pyrrolidin-2-one is CSC1(SC)CCNC1=O.
What is the InChIKey of 3,3-bis(methylsulfanyl)pyrrolidin-2-one?
The InChIKey is UQTXQYQZIIGZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS2/c1-9-6(10-2)3-4-7-5(6)8/h3-4H2,1-2H3,(H,7,8).
What are the key properties of 3,3-bis(methylsulfanyl)pyrrolidin-2-one?
3,3-bis(methylsulfanyl)pyrrolidin-2-one has a molecular weight of 177.29 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methylsulfanyl)pyrrolidin-2-one is sourced from PubChem (CID 11480780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).