1-(3-methyl-4-methylsulfanylphenyl)ethanone

C10H12OS — CID 70350820

IUPAC1-(3-methyl-4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(C)=O)cc1C
InChIInChI=1S/C10H12OS/c1-7-6-9(8(2)11)4-5-10(7)12-3/h4-6H,1-3H3
InChIKeyUJSIWMXCIHGKDT-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.92
Rot. Bonds2

About 1-(3-methyl-4-methylsulfanylphenyl)ethanone

1-(3-methyl-4-methylsulfanylphenyl)ethanone (PubChem CID 70350820) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-(3-methyl-4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-4-methylsulfanylphenyl)ethanone
PubChem CID70350820
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name1-(3-methyl-4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(C)=O)cc1C
InChIInChI=1S/C10H12OS/c1-7-6-9(8(2)11)4-5-10(7)12-3/h4-6H,1-3H3
InChIKeyUJSIWMXCIHGKDT-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone
CID 175447933
1-(4-amino-3-methylsulfanylphenyl)ethanone
CID 116998547
1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
CID 54481190
2-(3,5-difluorophenyl)-1-(3-methyl-4-methylsulfanylphenyl)ethanone
CID 18386065
1-(3-methyl-4-propan-2-ylphenyl)ethanone
CID 89071977
1-[3-(5-acetyl-2-methylphenyl)-4-methylphenyl]ethanone
CID 53409856
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173
sodium 1-(3-methyl-4-sulfanylphenyl)ethanone
CID 22351836
3-acetyl-4-methylsulfanylbenzoic acid
CID 22745163
1-(3,4-dimethylphenyl)ethanone;1-(3-ethyl-4-methylphenyl)ethanone
CID 159972126
4-fluoro-2-methyl-1-methylsulfanylbenzene
CID 53414601
1-(3,8-dimethylazulen-5-yl)ethanone
CID 15109166

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-methyl-4-methylsulfanylphenyl)ethanone (CID 70350820) is 1-(3-methyl-4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-methyl-4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-methyl-4-methylsulfanylphenyl)ethanone is CSc1ccc(C(C)=O)cc1C.
What is the InChIKey of 1-(3-methyl-4-methylsulfanylphenyl)ethanone?
The InChIKey is UJSIWMXCIHGKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-7-6-9(8(2)11)4-5-10(7)12-3/h4-6H,1-3H3.
What are the key properties of 1-(3-methyl-4-methylsulfanylphenyl)ethanone?
1-(3-methyl-4-methylsulfanylphenyl)ethanone has a molecular weight of 180.27 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 70350820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).