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3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol

C20H23F3O3S2 — CID 54116949

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESCc1ccc(SCC(O)(c2ccc(C(F)(F)F)cc2)C(C)(C)S(C)(=O)=O)cc1
InChIInChI=1S/C20H23F3O3S2/c1-14-5-11-17(12-6-14)27-13-19(24,18(2,3)28(4,25)26)15-7-9-16(10-8-15)20(21,22)23/h5-12,24H,13H2,1-4H3
InChIKeyNKZHGBDEYHVODK-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.82
Rot. Bonds6

About 3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol

3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 54116949) has the molecular formula C20H23F3O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID54116949
Molecular FormulaC20H23F3O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC Name3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
SMILESCc1ccc(SCC(O)(c2ccc(C(F)(F)F)cc2)C(C)(C)S(C)(=O)=O)cc1
InChIInChI=1S/C20H23F3O3S2/c1-14-5-11-17(12-6-14)27-13-19(24,18(2,3)28(4,25)26)15-7-9-16(10-8-15)20(21,22)23/h5-12,24H,13H2,1-4H3
InChIKeyNKZHGBDEYHVODK-UHFFFAOYSA-N
XLogP4.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of 3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol (CID 54116949) is 3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol is Cc1ccc(SCC(O)(c2ccc(C(F)(F)F)cc2)C(C)(C)S(C)(=O)=O)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is NKZHGBDEYHVODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O3S2/c1-14-5-11-17(12-6-14)27-13-19(24,18(2,3)28(4,25)26)15-7-9-16(10-8-15)20(21,22)23/h5-12,24H,13H2,1-4H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol?
3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 432.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)sulfanyl-3-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 54116949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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