[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol

C21H33F3O2S — CID 143769479

IUPAC[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol
SMILESCC(C)(C)S(C)(C)OCc1cc(C(F)(F)F)ccc1C(O)C1CCCCC1
InChIInChI=1S/C21H33F3O2S/c1-20(2,3)27(4,5)26-14-16-13-17(21(22,23)24)11-12-18(16)19(25)15-9-7-6-8-10-15/h11-13,15,19,25H,6-10,14H2,1-5H3
InChIKeyKCRMBTDSDXPNTL-UHFFFAOYSA-N
MW406.55 g/mol
LogP6.61
Rot. Bonds5

About [2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol

[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol (PubChem CID 143769479) has the molecular formula C21H33F3O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is [2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol.

Molecular Properties

Compound Name[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol
PubChem CID143769479
Molecular FormulaC21H33F3O2S
Molecular Weight406.55 g/mol
Exact Mass406.22
IUPAC Name[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol
SMILESCC(C)(C)S(C)(C)OCc1cc(C(F)(F)F)ccc1C(O)C1CCCCC1
InChIInChI=1S/C21H33F3O2S/c1-20(2,3)27(4,5)26-14-16-13-17(21(22,23)24)11-12-18(16)19(25)15-9-7-6-8-10-15/h11-13,15,19,25H,6-10,14H2,1-5H3
InChIKeyKCRMBTDSDXPNTL-UHFFFAOYSA-N
XLogP6.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclopentylmethanol
CID 58968632
cyclobutyl-[2-methyl-4-(trifluoromethyl)phenyl]methanol
CID 102751758
[2,4-bis(trifluoromethyl)phenyl]-cyclopropylmethanol
CID 139965713
cyclooctyl-[4-(trifluoromethyl)phenyl]methanol
CID 80603410
(1R,2S)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol
CID 171271961
1-cyclohexyl-N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 102753668
cyclooctyl-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 102754830
(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethanamine
CID 171229858
cyclohexyl-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 102753522
(1S,2R)-2-amino-1-cyclohexyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethanol
CID 171263233
2-amino-1-[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]propan-1-ol
CID 68852821
7-bicyclo[4.1.0]heptanyl-[2-methyl-4-(trifluoromethyl)phenyl]methanol
CID 102759206

Frequently Asked Questions

What is the IUPAC name of [2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol?
The IUPAC name of [2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol (CID 143769479) is [2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol.
What is the SMILES notation for [2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol?
The canonical SMILES for [2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol is CC(C)(C)S(C)(C)OCc1cc(C(F)(F)F)ccc1C(O)C1CCCCC1.
What is the InChIKey of [2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol?
The InChIKey is KCRMBTDSDXPNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3O2S/c1-20(2,3)27(4,5)26-14-16-13-17(21(22,23)24)11-12-18(16)19(25)15-9-7-6-8-10-15/h11-13,15,19,25H,6-10,14H2,1-5H3.
What are the key properties of [2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol?
[2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol has a molecular weight of 406.55 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-(trifluoromethyl)phenyl]-cyclohexylmethanol is sourced from PubChem (CID 143769479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).