1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene

C16H18O3S2 — CID 86086800

IUPAC1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C(Cc2ccccc2)S(C)=O)cc1
InChIInChI=1S/C16H18O3S2/c1-13-8-10-15(11-9-13)21(18,19)16(20(2)17)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3
InChIKeyBPZDOGYBTAFFSW-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.72
Rot. Bonds5

About 1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene

1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene (PubChem CID 86086800) has the molecular formula C16H18O3S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene
PubChem CID86086800
Molecular FormulaC16H18O3S2
Molecular Weight322.45 g/mol
Exact Mass322.07
IUPAC Name1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C(Cc2ccccc2)S(C)=O)cc1
InChIInChI=1S/C16H18O3S2/c1-13-8-10-15(11-9-13)21(18,19)16(20(2)17)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3
InChIKeyBPZDOGYBTAFFSW-UHFFFAOYSA-N
XLogP2.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene
CID 11313696
1-(1-chloro-2-phenylethyl)sulfinyl-4-methylbenzene
CID 10923906
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
2,4,6-trimethyl-N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]benzenesulfonamide
CID 102155530
benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
CID 14949493
4-methyl-N-[(2S)-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 45102183
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide
CID 71752636
(3S)-3-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
CID 11438530

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene?
The IUPAC name of 1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene (CID 86086800) is 1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene?
The canonical SMILES for 1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene is Cc1ccc(S(=O)(=O)C(Cc2ccccc2)S(C)=O)cc1.
What is the InChIKey of 1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene?
The InChIKey is BPZDOGYBTAFFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S2/c1-13-8-10-15(11-9-13)21(18,19)16(20(2)17)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3.
What are the key properties of 1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene?
1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene has a molecular weight of 322.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene is sourced from PubChem (CID 86086800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).