2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol

C12H18O3S2 — CID 117438762

IUPAC2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol
SMILESCSc1c(C(C)(C)CO)cccc1S(C)(=O)=O
InChIInChI=1S/C12H18O3S2/c1-12(2,8-13)9-6-5-7-10(11(9)16-3)17(4,14)15/h5-7,13H,8H2,1-4H3
InChIKeyRWBKFPJKFMNVAW-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.08
Rot. Bonds4

About 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol

2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol (PubChem CID 117438762) has the molecular formula C12H18O3S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol
PubChem CID117438762
Molecular FormulaC12H18O3S2
Molecular Weight274.41 g/mol
Exact Mass274.07
IUPAC Name2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol
SMILESCSc1c(C(C)(C)CO)cccc1S(C)(=O)=O
InChIInChI=1S/C12H18O3S2/c1-12(2,8-13)9-6-5-7-10(11(9)16-3)17(4,14)15/h5-7,13H,8H2,1-4H3
InChIKeyRWBKFPJKFMNVAW-UHFFFAOYSA-N
XLogP2.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol?
The IUPAC name of 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol (CID 117438762) is 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol.
What is the SMILES notation for 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol?
The canonical SMILES for 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol is CSc1c(C(C)(C)CO)cccc1S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol?
The InChIKey is RWBKFPJKFMNVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S2/c1-12(2,8-13)9-6-5-7-10(11(9)16-3)17(4,14)15/h5-7,13H,8H2,1-4H3.
What are the key properties of 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol?
2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol has a molecular weight of 274.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylsulfanyl-3-methylsulfonylphenyl)propan-1-ol is sourced from PubChem (CID 117438762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).