2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone

C14H19NOS2 — CID 72717835

IUPAC2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone
SMILESCSC1CCN(C(=O)CSCc2ccccc2)C1
InChIInChI=1S/C14H19NOS2/c1-17-13-7-8-15(9-13)14(16)11-18-10-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyFQYBLLBZDUHPDA-UHFFFAOYSA-N
MW281.45 g/mol
LogP2.88
Rot. Bonds5

About 2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone

2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone (PubChem CID 72717835) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone
PubChem CID72717835
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC Name2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone
SMILESCSC1CCN(C(=O)CSCc2ccccc2)C1
InChIInChI=1S/C14H19NOS2/c1-17-13-7-8-15(9-13)14(16)11-18-10-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyFQYBLLBZDUHPDA-UHFFFAOYSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone (CID 72717835) is 2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone is CSC1CCN(C(=O)CSCc2ccccc2)C1.
What is the InChIKey of 2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone?
The InChIKey is FQYBLLBZDUHPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS2/c1-17-13-7-8-15(9-13)14(16)11-18-10-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone?
2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone has a molecular weight of 281.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(3-methylsulfanylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 72717835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).