1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene

C16H26O3S — CID 134295422

IUPAC1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene
SMILESCc1cc(C(C)C)cc(CS(C)(=O)=O)c1OC(C)(C)C
InChIInChI=1S/C16H26O3S/c1-11(2)13-8-12(3)15(19-16(4,5)6)14(9-13)10-20(7,17)18/h8-9,11H,10H2,1-7H3
InChIKeyJCWXRZDXEVIDIS-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.84
Rot. Bonds4

About 1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene

1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene (PubChem CID 134295422) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene
PubChem CID134295422
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene
SMILESCc1cc(C(C)C)cc(CS(C)(=O)=O)c1OC(C)(C)C
InChIInChI=1S/C16H26O3S/c1-11(2)13-8-12(3)15(19-16(4,5)6)14(9-13)10-20(7,17)18/h8-9,11H,10H2,1-7H3
InChIKeyJCWXRZDXEVIDIS-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene?
The IUPAC name of 1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene (CID 134295422) is 1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene.
What is the SMILES notation for 1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene?
The canonical SMILES for 1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene is Cc1cc(C(C)C)cc(CS(C)(=O)=O)c1OC(C)(C)C.
What is the InChIKey of 1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene?
The InChIKey is JCWXRZDXEVIDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c1-11(2)13-8-12(3)15(19-16(4,5)6)14(9-13)10-20(7,17)18/h8-9,11H,10H2,1-7H3.
What are the key properties of 1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene?
1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene has a molecular weight of 298.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(2-methylpropan-2-yl)oxy]-3-(methylsulfonylmethyl)-5-propan-2-ylbenzene is sourced from PubChem (CID 134295422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).