2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one

C20H24OS — CID 94779815

IUPAC2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one
SMILESCC(C)C(=O)c1ccc(SCc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C20H24OS/c1-14(2)17-7-5-16(6-8-17)13-22-19-11-9-18(10-12-19)20(21)15(3)4/h5-12,14-15H,13H2,1-4H3
InChIKeyFSOROFXXPJJEHB-UHFFFAOYSA-N
MW312.48 g/mol
LogP5.94
Rot. Bonds6

About 2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one

2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one (PubChem CID 94779815) has the molecular formula C20H24OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one
PubChem CID94779815
Molecular FormulaC20H24OS
Molecular Weight312.48 g/mol
Exact Mass312.15
IUPAC Name2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one
SMILESCC(C)C(=O)c1ccc(SCc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C20H24OS/c1-14(2)17-7-5-16(6-8-17)13-22-19-11-9-18(10-12-19)20(21)15(3)4/h5-12,14-15H,13H2,1-4H3
InChIKeyFSOROFXXPJJEHB-UHFFFAOYSA-N
XLogP5.94
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 ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one
CID 82164974
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7948805
2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one
CID 82164899
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one
CID 82164928
5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 22680377
3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide
CID 63581336
1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
CID 82164902
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
2-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]propanehydrazide
CID 105352324

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one (CID 94779815) is 2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one is CC(C)C(=O)c1ccc(SCc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one?
The InChIKey is FSOROFXXPJJEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24OS/c1-14(2)17-7-5-16(6-8-17)13-22-19-11-9-18(10-12-19)20(21)15(3)4/h5-12,14-15H,13H2,1-4H3.
What are the key properties of 2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one?
2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one has a molecular weight of 312.48 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one is sourced from PubChem (CID 94779815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).