2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one

C17H18O2S2 — CID 19828216

IUPAC2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)C(C)(C)S(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18O2S2/c1-17(2,21(19)15-7-5-4-6-8-15)16(18)13-9-11-14(20-3)12-10-13/h4-12H,1-3H3
InChIKeyQXJCBFFLABBODH-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.18
Rot. Bonds5

About 2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one

2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one (PubChem CID 19828216) has the molecular formula C17H18O2S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one
PubChem CID19828216
Molecular FormulaC17H18O2S2
Molecular Weight318.46 g/mol
Exact Mass318.07
IUPAC Name2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)C(C)(C)S(=O)c2ccccc2)cc1
InChIInChI=1S/C17H18O2S2/c1-17(2,21(19)15-7-5-4-6-8-15)16(18)13-9-11-14(20-3)12-10-13/h4-12H,1-3H3
InChIKeyQXJCBFFLABBODH-UHFFFAOYSA-N
XLogP4.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(dimethylamino)phenyl]sulfinyl-2-methyl-1-phenylpropan-1-one
CID 19828225
3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 116918376
2-methyl-2-(4-methylphenyl)sulfinyl-1-(4-sulfanylphenyl)propan-1-one
CID 175344463
2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone
CID 11336208
[3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite
CID 20695859
benzoyl 4-methylsulfanylbenzoate
CID 88817046
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone
CID 54342161
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
fluorobenzene;4-methylsulfanylbenzamide
CID 143044718
hydrogen peroxide;1-methylsulfanyl-4-phenylbenzene;1-methylsulfinyl-4-phenylbenzene
CID 159923023

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one (CID 19828216) is 2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one is CSc1ccc(C(=O)C(C)(C)S(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one?
The InChIKey is QXJCBFFLABBODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S2/c1-17(2,21(19)15-7-5-4-6-8-15)16(18)13-9-11-14(20-3)12-10-13/h4-12H,1-3H3.
What are the key properties of 2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one?
2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one has a molecular weight of 318.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 19828216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).