1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one

C20H24OS — CID 94780171

IUPAC1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one
SMILESCc1ccc(C)c(CSc2ccc(C(=O)CC(C)C)cc2)c1
InChIInChI=1S/C20H24OS/c1-14(2)11-20(21)17-7-9-19(10-8-17)22-13-18-12-15(3)5-6-16(18)4/h5-10,12,14H,11,13H2,1-4H3
InChIKeyALNIIOWDKKAQRO-UHFFFAOYSA-N
MW312.48 g/mol
LogP5.82
Rot. Bonds6

About 1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one

1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one (PubChem CID 94780171) has the molecular formula C20H24OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one
PubChem CID94780171
Molecular FormulaC20H24OS
Molecular Weight312.48 g/mol
Exact Mass312.15
IUPAC Name1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one
SMILESCc1ccc(C)c(CSc2ccc(C(=O)CC(C)C)cc2)c1
InChIInChI=1S/C20H24OS/c1-14(2)11-20(21)17-7-9-19(10-8-17)22-13-18-12-15(3)5-6-16(18)4/h5-10,12,14H,11,13H2,1-4H3
InChIKeyALNIIOWDKKAQRO-UHFFFAOYSA-N
XLogP5.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
CID 4156794
2-(2,5-dimethylphenyl)-1-(4-propan-2-ylphenyl)ethanone
CID 63411827
1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one
CID 94779629
1-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 61481922
1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone
CID 64660488
N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
CID 21493667
2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide
CID 47160172
4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554724
2-(2,5-dimethylphenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 43413759
2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)ethanone
CID 54958156
4-methyl-1-(4-methylphenyl)sulfanylpentan-2-one
CID 66066545
4-amino-1-[4-[(2,5-dimethylphenyl)methoxy]phenyl]pentan-1-one
CID 83953119

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one (CID 94780171) is 1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one is Cc1ccc(C)c(CSc2ccc(C(=O)CC(C)C)cc2)c1.
What is the InChIKey of 1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one?
The InChIKey is ALNIIOWDKKAQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24OS/c1-14(2)11-20(21)17-7-9-19(10-8-17)22-13-18-12-15(3)5-6-16(18)4/h5-10,12,14H,11,13H2,1-4H3.
What are the key properties of 1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one?
1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one has a molecular weight of 312.48 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 94780171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).