2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol

C13H20O3S — CID 117394666

IUPAC2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol
SMILESCc1cc(S(C)(=O)=O)cc(C(C)(C)CO)c1C
InChIInChI=1S/C13H20O3S/c1-9-6-11(17(5,15)16)7-12(10(9)2)13(3,4)8-14/h6-7,14H,8H2,1-5H3
InChIKeyBIXXTGYSVREYLV-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.98
Rot. Bonds3

About 2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol

2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol (PubChem CID 117394666) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol
PubChem CID117394666
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol
SMILESCc1cc(S(C)(=O)=O)cc(C(C)(C)CO)c1C
InChIInChI=1S/C13H20O3S/c1-9-6-11(17(5,15)16)7-12(10(9)2)13(3,4)8-14/h6-7,14H,8H2,1-5H3
InChIKeyBIXXTGYSVREYLV-UHFFFAOYSA-N
XLogP1.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol?
The IUPAC name of 2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol (CID 117394666) is 2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol?
The canonical SMILES for 2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol is Cc1cc(S(C)(=O)=O)cc(C(C)(C)CO)c1C.
What is the InChIKey of 2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol?
The InChIKey is BIXXTGYSVREYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-9-6-11(17(5,15)16)7-12(10(9)2)13(3,4)8-14/h6-7,14H,8H2,1-5H3.
What are the key properties of 2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol?
2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol has a molecular weight of 256.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-5-methylsulfonylphenyl)-2-methylpropan-1-ol is sourced from PubChem (CID 117394666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).