1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone

C17H18OS — CID 175447933

IUPAC1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone
SMILESCSc1ccc(C(C)=O)cc1Cc1ccccc1C
InChIInChI=1S/C17H18OS/c1-12-6-4-5-7-14(12)10-16-11-15(13(2)18)8-9-17(16)19-3/h4-9,11H,10H2,1-3H3
InChIKeyGJLPDQPDMYEEEK-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.51
Rot. Bonds4

About 1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone

1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone (PubChem CID 175447933) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone
PubChem CID175447933
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone
SMILESCSc1ccc(C(C)=O)cc1Cc1ccccc1C
InChIInChI=1S/C17H18OS/c1-12-6-4-5-7-14(12)10-16-11-15(13(2)18)8-9-17(16)19-3/h4-9,11H,10H2,1-3H3
InChIKeyGJLPDQPDMYEEEK-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methyl-4-methylsulfanylphenyl)ethanone
CID 70350820
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 35612850
3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168
1-(3,4-dimethylphenyl)ethanone;1-(3-ethyl-4-methylphenyl)ethanone
CID 159972126
1-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 765227
1-[4-methoxy-3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 9257709
1-(4-amino-3-methylsulfanylphenyl)ethanone
CID 116998547
1-(4-methyl-3-prop-2-enylphenyl)ethanone
CID 143718324
3-benzyl-4-methylbenzoic acid
CID 22349488
1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone
CID 142213591
N-(4-acetylphenyl)-2-(2-methylphenyl)acetamide
CID 24696355
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone?
The IUPAC name of 1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone (CID 175447933) is 1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone is CSc1ccc(C(C)=O)cc1Cc1ccccc1C.
What is the InChIKey of 1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone?
The InChIKey is GJLPDQPDMYEEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-12-6-4-5-7-14(12)10-16-11-15(13(2)18)8-9-17(16)19-3/h4-9,11H,10H2,1-3H3.
What are the key properties of 1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone?
1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone has a molecular weight of 270.40 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylphenyl)methyl]-4-methylsulfanylphenyl]ethanone is sourced from PubChem (CID 175447933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).