2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone

C15H17NOS — CID 43413768

IUPAC2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone
SMILESCc1ccc(SCC(=O)c2ccn(C)c2)c(C)c1
InChIInChI=1S/C15H17NOS/c1-11-4-5-15(12(2)8-11)18-10-14(17)13-6-7-16(3)9-13/h4-9H,10H2,1-3H3
InChIKeyQTXDGSHWYQVQMO-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.62
Rot. Bonds4

About 2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone

2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone (PubChem CID 43413768) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone
PubChem CID43413768
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone
SMILESCc1ccc(SCC(=O)c2ccn(C)c2)c(C)c1
InChIInChI=1S/C15H17NOS/c1-11-4-5-15(12(2)8-11)18-10-14(17)13-6-7-16(3)9-13/h4-9H,10H2,1-3H3
InChIKeyQTXDGSHWYQVQMO-UHFFFAOYSA-N
XLogP3.62
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dimethylphenyl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 43413772
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
CID 43225040
2-(2,4-dimethylphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220191
2-(2,5-dimethylphenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 43413759
1-(2,4-difluorophenyl)-2-(2,4-dimethylphenyl)sulfanylethanone
CID 43220232
2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786295
1-(2-chloroprop-2-enylsulfanyl)-2,4-dimethylbenzene
CID 130670153
2-(2,4-dimethylphenyl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 2616367
1-(1-methylpyrrol-3-yl)-2-pyridin-2-ylsulfanylethanone
CID 43218718
3-(1-methylpyrrol-3-yl)-3-oxopropanal
CID 82467797
2-(2-methoxy-4-methylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 43413893
1-(1-methylpyrrol-3-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43801481

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone (CID 43413768) is 2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone is Cc1ccc(SCC(=O)c2ccn(C)c2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is QTXDGSHWYQVQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-11-4-5-15(12(2)8-11)18-10-14(17)13-6-7-16(3)9-13/h4-9H,10H2,1-3H3.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone?
2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 259.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-1-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 43413768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).