1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one

C19H22O2S — CID 94779629

IUPAC1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(SCc2cc(C)ccc2OC)cc1
InChIInChI=1S/C19H22O2S/c1-4-5-18(20)15-7-9-17(10-8-15)22-13-16-12-14(2)6-11-19(16)21-3/h6-12H,4-5,13H2,1-3H3
InChIKeyRQEQYHFWTBAUJU-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.28
Rot. Bonds7

About 1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one

1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one (PubChem CID 94779629) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one
PubChem CID94779629
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(SCc2cc(C)ccc2OC)cc1
InChIInChI=1S/C19H22O2S/c1-4-5-18(20)15-7-9-17(10-8-15)22-13-16-12-14(2)6-11-19(16)21-3/h6-12H,4-5,13H2,1-3H3
InChIKeyRQEQYHFWTBAUJU-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one
CID 94779717
1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one
CID 94780171
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone
CID 94780649
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43240949
1-[3-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]ethanol
CID 64666153
1-[4-(aminomethyl)phenyl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 116548317
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300693
1-[3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 79127352
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43092549
1-(3-amino-4-methylphenyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 116551055
1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one
CID 82164674

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one?
The IUPAC name of 1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one (CID 94779629) is 1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one is CCCC(=O)c1ccc(SCc2cc(C)ccc2OC)cc1.
What is the InChIKey of 1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one?
The InChIKey is RQEQYHFWTBAUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-4-5-18(20)15-7-9-17(10-8-15)22-13-16-12-14(2)6-11-19(16)21-3/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one?
1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one has a molecular weight of 314.45 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one is sourced from PubChem (CID 94779629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).