1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone

C15H25NOS — CID 113225827

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone
SMILESCCn1c(C)cc(C(=O)CSCCC(C)C)c1C
InChIInChI=1S/C15H25NOS/c1-6-16-12(4)9-14(13(16)5)15(17)10-18-8-7-11(2)3/h9,11H,6-8,10H2,1-5H3
InChIKeyDETOYEYAWKUMRU-UHFFFAOYSA-N
MW267.44 g/mol
LogP4.09
Rot. Bonds7

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone (PubChem CID 113225827) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone
PubChem CID113225827
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone
SMILESCCn1c(C)cc(C(=O)CSCCC(C)C)c1C
InChIInChI=1S/C15H25NOS/c1-6-16-12(4)9-14(13(16)5)15(17)10-18-8-7-11(2)3/h9,11H,6-8,10H2,1-5H3
InChIKeyDETOYEYAWKUMRU-UHFFFAOYSA-N
XLogP4.09
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
CID 65417516
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60639224
2-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]acetamide
CID 62036243
1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752836
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 113221523
2-(diethylamino)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43226614
1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51318085
3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
CID 62051069
3-chloro-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]propan-1-one
CID 116791144
3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile
CID 62036399
[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 126810852
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 63609430

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone (CID 113225827) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone is CCn1c(C)cc(C(=O)CSCCC(C)C)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone?
The InChIKey is DETOYEYAWKUMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-6-16-12(4)9-14(13(16)5)15(17)10-18-8-7-11(2)3/h9,11H,6-8,10H2,1-5H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone has a molecular weight of 267.44 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone is sourced from PubChem (CID 113225827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).