2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone

C12H22N2OS — CID 110197844

IUPAC2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone
SMILESCSCC(=O)N1CCC(C2CCNC2)CC1
InChIInChI=1S/C12H22N2OS/c1-16-9-12(15)14-6-3-10(4-7-14)11-2-5-13-8-11/h10-11,13H,2-9H2,1H3
InChIKeyWFQXCHQWHIYUFX-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.20
Rot. Bonds3

About 2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone

2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone (PubChem CID 110197844) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone
PubChem CID110197844
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone
SMILESCSCC(=O)N1CCC(C2CCNC2)CC1
InChIInChI=1S/C12H22N2OS/c1-16-9-12(15)14-6-3-10(4-7-14)11-2-5-13-8-11/h10-11,13H,2-9H2,1H3
InChIKeyWFQXCHQWHIYUFX-UHFFFAOYSA-N
XLogP1.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone (CID 110197844) is 2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone is CSCC(=O)N1CCC(C2CCNC2)CC1.
What is the InChIKey of 2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone?
The InChIKey is WFQXCHQWHIYUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-16-9-12(15)14-6-3-10(4-7-14)11-2-5-13-8-11/h10-11,13H,2-9H2,1H3.
What are the key properties of 2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone?
2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone has a molecular weight of 242.39 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 110197844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).