2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone

C13H19NOS — CID 63119820

IUPAC2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CSCC1CCCC1
InChIInChI=1S/C13H19NOS/c1-14-8-4-7-12(14)13(15)10-16-9-11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9-10H2,1H3
InChIKeyNRYAKEPQXHYKMF-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.13
Rot. Bonds5

About 2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone

2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 63119820) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID63119820
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CSCC1CCCC1
InChIInChI=1S/C13H19NOS/c1-14-8-4-7-12(14)13(15)10-16-9-11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9-10H2,1H3
InChIKeyNRYAKEPQXHYKMF-UHFFFAOYSA-N
XLogP3.13
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclohexyl-1-(1-methylpyrrol-2-yl)propan-1-one
CID 163213475
2-cyclopropyl-1-(1-methylpyrrol-2-yl)ethanone
CID 152565416
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone
CID 51675918
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone
CID 129428064
1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone
CID 63119723
2-(2-ethylazepan-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 112692580
2-(3,4-dihydroxypyrrolidin-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 106670312
1-cyclopentyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 31394641
2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
CID 63407663
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 122132437
2-(methylamino)-1-(1-methylpyrrol-2-yl)ethanone
CID 82594983
1-(1-methylpyrrol-2-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 61242976

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone (CID 63119820) is 2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone is Cn1cccc1C(=O)CSCC1CCCC1.
What is the InChIKey of 2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is NRYAKEPQXHYKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-14-8-4-7-12(14)13(15)10-16-9-11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9-10H2,1H3.
What are the key properties of 2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone?
2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 237.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfanyl)-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 63119820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).