(2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol

C17H23F3O3S — CID 54110162

IUPAC(2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol
SMILESCSc1ccc(C2(O)O[C@@H](C(C)(C)C)O[C@]2(C)CC(F)(F)F)cc1
InChIInChI=1S/C17H23F3O3S/c1-14(2,3)13-22-15(4,10-16(18,19)20)17(21,23-13)11-6-8-12(24-5)9-7-11/h6-9,13,21H,10H2,1-5H3/t13-,15+,17?/m0/s1
InChIKeyNGNDHYFHLRIWFT-GZJFXKPMSA-N
MW364.43 g/mol
LogP4.68
Rot. Bonds3

About (2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol

(2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol (PubChem CID 54110162) has the molecular formula C17H23F3O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol
PubChem CID54110162
Molecular FormulaC17H23F3O3S
Molecular Weight364.43 g/mol
Exact Mass364.13
IUPAC Name(2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol
SMILESCSc1ccc(C2(O)O[C@@H](C(C)(C)C)O[C@]2(C)CC(F)(F)F)cc1
InChIInChI=1S/C17H23F3O3S/c1-14(2,3)13-22-15(4,10-16(18,19)20)17(21,23-13)11-6-8-12(24-5)9-7-11/h6-9,13,21H,10H2,1-5H3/t13-,15+,17?/m0/s1
InChIKeyNGNDHYFHLRIWFT-GZJFXKPMSA-N
XLogP4.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol?
The IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol (CID 54110162) is (2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol.
What is the SMILES notation for (2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol?
The canonical SMILES for (2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol is CSc1ccc(C2(O)O[C@@H](C(C)(C)C)O[C@]2(C)CC(F)(F)F)cc1.
What is the InChIKey of (2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol?
The InChIKey is NGNDHYFHLRIWFT-GZJFXKPMSA-N. The full InChI is InChI=1S/C17H23F3O3S/c1-14(2,3)13-22-15(4,10-16(18,19)20)17(21,23-13)11-6-8-12(24-5)9-7-11/h6-9,13,21H,10H2,1-5H3/t13-,15+,17?/m0/s1.
What are the key properties of (2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol?
(2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol has a molecular weight of 364.43 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-5-methyl-4-(4-methylsulfanylphenyl)-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-ol is sourced from PubChem (CID 54110162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).