3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one

C19H22O3S2 — CID 15700556

IUPAC3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one
SMILESCc1ccc(S(=O)(=O)C(Sc2ccccc2)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H22O3S2/c1-14-10-12-16(13-11-14)24(21,22)18(17(20)19(2,3)4)23-15-8-6-5-7-9-15/h5-13,18H,1-4H3
InChIKeyOOEPEDFRRJVBHM-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.50
Rot. Bonds5

About 3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one

3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one (PubChem CID 15700556) has the molecular formula C19H22O3S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one
PubChem CID15700556
Molecular FormulaC19H22O3S2
Molecular Weight362.52 g/mol
Exact Mass362.10
IUPAC Name3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one
SMILESCc1ccc(S(=O)(=O)C(Sc2ccccc2)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H22O3S2/c1-14-10-12-16(13-11-14)24(21,22)18(17(20)19(2,3)4)23-15-8-6-5-7-9-15/h5-13,18H,1-4H3
InChIKeyOOEPEDFRRJVBHM-UHFFFAOYSA-N
XLogP4.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-phenyl-2-phenylsulfanylacetamide
CID 2953057
1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10088396
1-(benzenesulfonyl)ethylsulfanylbenzene
CID 10869623
4-[(4-methylphenyl)sulfonylamino]-2-phenylsulfanylbutanoic acid
CID 67586105
2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone
CID 163366185
2-(benzenesulfonyl)-1-(4-methoxyphenyl)-2-phenylsulfanylethanone
CID 175249791
4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide
CID 135029593
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
4-methyl-N-[(3R,4S)-2-methyl-4-phenylsulfanylpentan-3-yl]benzenesulfonamide
CID 134832138
1-chloro-2-methyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10849115
1-methyl-4-(1-methylsulfonyl-2,3,3-triphenylprop-2-enyl)sulfonylbenzene
CID 11103130
2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid
CID 67722902

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one (CID 15700556) is 3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one is Cc1ccc(S(=O)(=O)C(Sc2ccccc2)C(=O)C(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one?
The InChIKey is OOEPEDFRRJVBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S2/c1-14-10-12-16(13-11-14)24(21,22)18(17(20)19(2,3)4)23-15-8-6-5-7-9-15/h5-13,18H,1-4H3.
What are the key properties of 3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one?
3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one has a molecular weight of 362.52 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one is sourced from PubChem (CID 15700556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).