1-(1-methylsulfanylpyrrol-3-yl)ethanone

C7H9NOS — CID 156820600

IUPAC1-(1-methylsulfanylpyrrol-3-yl)ethanone
SMILESCSn1ccc(C(C)=O)c1
InChIInChI=1S/C7H9NOS/c1-6(9)7-3-4-8(5-7)10-2/h3-5H,1-2H3
InChIKeyPQBDRPOJIPUTAO-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.82
Rot. Bonds2

About 1-(1-methylsulfanylpyrrol-3-yl)ethanone

1-(1-methylsulfanylpyrrol-3-yl)ethanone (PubChem CID 156820600) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 1-(1-methylsulfanylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-methylsulfanylpyrrol-3-yl)ethanone
PubChem CID156820600
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name1-(1-methylsulfanylpyrrol-3-yl)ethanone
SMILESCSn1ccc(C(C)=O)c1
InChIInChI=1S/C7H9NOS/c1-6(9)7-3-4-8(5-7)10-2/h3-5H,1-2H3
InChIKeyPQBDRPOJIPUTAO-UHFFFAOYSA-N
XLogP1.82
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-aminopyrrol-3-yl)ethanone
CID 140996254
1-(1-propan-2-ylpyrrol-3-yl)ethanone
CID 58629126
1-[1-(2-hydroxyethyl)pyrrol-3-yl]ethanone
CID 79106828
1-(1-propylpyrrol-3-yl)ethanone
CID 15439782
1-(1-prop-2-enylpyrrol-3-yl)ethanone
CID 79002419
1-[1-(2-imidazol-1-ylethyl)pyrrol-3-yl]ethanone
CID 79107454
1-(1-but-2-enylpyrrol-3-yl)ethanone
CID 79107245
1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone
CID 79106201
1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone
CID 102404575
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-(3-methylimidazo[1,5-a]pyridin-7-yl)ethanone
CID 83874267
1-(2-methylimidazo[1,2-a]pyridin-7-yl)ethanone
CID 84654894

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfanylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(1-methylsulfanylpyrrol-3-yl)ethanone (CID 156820600) is 1-(1-methylsulfanylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(1-methylsulfanylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(1-methylsulfanylpyrrol-3-yl)ethanone is CSn1ccc(C(C)=O)c1.
What is the InChIKey of 1-(1-methylsulfanylpyrrol-3-yl)ethanone?
The InChIKey is PQBDRPOJIPUTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c1-6(9)7-3-4-8(5-7)10-2/h3-5H,1-2H3.
What are the key properties of 1-(1-methylsulfanylpyrrol-3-yl)ethanone?
1-(1-methylsulfanylpyrrol-3-yl)ethanone has a molecular weight of 155.22 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfanylpyrrol-3-yl)ethanone is sourced from PubChem (CID 156820600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).