2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone

C12H22N2OS — CID 70670016

IUPAC2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone
SMILESCSC(C(=O)N1CCCC1)C1CCNCC1
InChIInChI=1S/C12H22N2OS/c1-16-11(10-4-6-13-7-5-10)12(15)14-8-2-3-9-14/h10-11,13H,2-9H2,1H3
InChIKeyVCOARCZYDKNEKY-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.34
Rot. Bonds3

About 2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone

2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone (PubChem CID 70670016) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone
PubChem CID70670016
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone
SMILESCSC(C(=O)N1CCCC1)C1CCNCC1
InChIInChI=1S/C12H22N2OS/c1-16-11(10-4-6-13-7-5-10)12(15)14-8-2-3-9-14/h10-11,13H,2-9H2,1H3
InChIKeyVCOARCZYDKNEKY-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]-N-methylacetamide
CID 46902749
2-Methylsulfanyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)ethanone
CID 110197844
2-Piperidin-4-yl-1-(1,4-thiazepan-4-yl)ethanone
CID 61419530
N-methyl-2-[1-[(1-methylsulfanylcyclobutyl)methyl]piperidin-4-yl]acetamide
CID 100625581
2-[2-(Trifluoromethylsulfanyl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
CID 113544147
2-(1-propylpiperidin-4-yl)-N-{2-[(trifluoromethyl)thio]ethyl}acetamide formate
CID 132409351
N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]tetrahydrothiophen-3-amine
CID 50949036
N-methyl-2-{1-[3-(methylthio)butyl]piperidin-4-yl}acetamide
CID 56722681
2-Butan-2-ylthiomorpholin-3-one
CID 21476864
2-[(2S)-butan-2-yl]thiomorpholin-3-one
CID 22879128
2-(Piperidin-4-yl)-1-(pyrrolidin-1-yl)ethanone
CID 24690301
2-Methyl-1-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)propan-1-one
CID 42773548

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone (CID 70670016) is 2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone is CSC(C(=O)N1CCCC1)C1CCNCC1.
What is the InChIKey of 2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone?
The InChIKey is VCOARCZYDKNEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-16-11(10-4-6-13-7-5-10)12(15)14-8-2-3-9-14/h10-11,13H,2-9H2,1H3.
What are the key properties of 2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone?
2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone has a molecular weight of 242.39 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2-piperidin-4-yl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 70670016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).