1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone

C8H11NOS — CID 61023628

IUPAC1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1ccn(C)c1
InChIInChI=1S/C8H11NOS/c1-9-4-3-7(5-9)8(10)6-11-2/h3-5H,6H2,1-2H3
InChIKeyYZSXEJDAHGUXMN-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.57
Rot. Bonds3

About 1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone

1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone (PubChem CID 61023628) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone
PubChem CID61023628
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)c1ccn(C)c1
InChIInChI=1S/C8H11NOS/c1-9-4-3-7(5-9)8(10)6-11-2/h3-5H,6H2,1-2H3
InChIKeyYZSXEJDAHGUXMN-UHFFFAOYSA-N
XLogP1.57
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-methylpyrrol-3-yl)-3-oxopropanal
CID 82467797
4-(1-methylpyrrol-3-yl)-4-oxobutanoic acid
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CID 103749727
1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone
CID 43218718
2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone
CID 43413768
1-(1-methylpyrrol-3-yl)-2-morpholin-4-ylethanone
CID 43227706
2-(3,4-dimethylpyrrolidin-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 79187889
2-[methyl(propyl)amino]-1-(1-methylpyrrol-3-yl)ethanone
CID 43795621
1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]piperidin-4-one
CID 62053398
2-but-2-enoxy-1-(1-methylpyrrol-3-yl)ethanone
CID 76938136
1-(1-methylpyrrol-3-yl)-2-(1,2,4-triazol-1-yl)ethanone
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ethyl 1-methylpyrrole-3-carboxylate;hydrochloride
CID 141408299

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone (CID 61023628) is 1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone is CSCC(=O)c1ccn(C)c1.
What is the InChIKey of 1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone?
The InChIKey is YZSXEJDAHGUXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-9-4-3-7(5-9)8(10)6-11-2/h3-5H,6H2,1-2H3.
What are the key properties of 1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone?
1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone has a molecular weight of 169.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-3-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 61023628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).