1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene

C12H18OS — CID 86203544

IUPAC1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene
SMILESCc1ccc(S(=O)CC(C)(C)C)cc1
InChIInChI=1S/C12H18OS/c1-10-5-7-11(8-6-10)14(13)9-12(2,3)4/h5-8H,9H2,1-4H3
InChIKeyXVQYUKZHZZHXEE-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.15
Rot. Bonds2

About 1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene

1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene (PubChem CID 86203544) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene
PubChem CID86203544
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene
SMILESCc1ccc(S(=O)CC(C)(C)C)cc1
InChIInChI=1S/C12H18OS/c1-10-5-7-11(8-6-10)14(13)9-12(2,3)4/h5-8H,9H2,1-4H3
InChIKeyXVQYUKZHZZHXEE-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene?
The IUPAC name of 1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene (CID 86203544) is 1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene?
The canonical SMILES for 1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene is Cc1ccc(S(=O)CC(C)(C)C)cc1.
What is the InChIKey of 1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene?
The InChIKey is XVQYUKZHZZHXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-10-5-7-11(8-6-10)14(13)9-12(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene?
1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene has a molecular weight of 210.34 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene is sourced from PubChem (CID 86203544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).