2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone

C10H19NOS2 — CID 87377819

IUPAC2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone
SMILESCCSC(SCC)C(=O)N1CCCC1
InChIInChI=1S/C10H19NOS2/c1-3-13-10(14-4-2)9(12)11-7-5-6-8-11/h10H,3-8H2,1-2H3
InChIKeyJWTSWZAYDYCUEF-UHFFFAOYSA-N
MW233.40 g/mol
LogP2.44
Rot. Bonds5

About 2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone

2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone (PubChem CID 87377819) has the molecular formula C10H19NOS2 and a molecular weight of 233.40 g/mol. Its IUPAC name is 2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone
PubChem CID87377819
Molecular FormulaC10H19NOS2
Molecular Weight233.40 g/mol
Exact Mass233.09
IUPAC Name2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone
SMILESCCSC(SCC)C(=O)N1CCCC1
InChIInChI=1S/C10H19NOS2/c1-3-13-10(14-4-2)9(12)11-7-5-6-8-11/h10H,3-8H2,1-2H3
InChIKeyJWTSWZAYDYCUEF-UHFFFAOYSA-N
XLogP2.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone 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 2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone (CID 87377819) is 2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone is CCSC(SCC)C(=O)N1CCCC1.
What is the InChIKey of 2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is JWTSWZAYDYCUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS2/c1-3-13-10(14-4-2)9(12)11-7-5-6-8-11/h10H,3-8H2,1-2H3.
What are the key properties of 2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone?
2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 233.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(ethylsulfanyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 87377819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).