2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane

C16H21F3N2O3S — CID 58057133

IUPAC2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane
SMILESCC(C)(C)c1noc(C(C)(C)S(O)(O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H21F3N2O3S/c1-14(2,3)12-20-13(24-21-12)15(4,5)25(22,23)11-8-6-10(7-9-11)16(17,18)19/h6-9,22-23H,1-5H3
InChIKeyDSRMGBSCTKSWPD-UHFFFAOYSA-N
MW378.42 g/mol
LogP5.43
Rot. Bonds3

About 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane

2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane (PubChem CID 58057133) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane.

Molecular Properties

Compound Name2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane
PubChem CID58057133
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Name2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane
SMILESCC(C)(C)c1noc(C(C)(C)S(O)(O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H21F3N2O3S/c1-14(2,3)12-20-13(24-21-12)15(4,5)25(22,23)11-8-6-10(7-9-11)16(17,18)19/h6-9,22-23H,1-5H3
InChIKeyDSRMGBSCTKSWPD-UHFFFAOYSA-N
XLogP5.43
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane?
The IUPAC name of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane (CID 58057133) is 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane.
What is the SMILES notation for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane?
The canonical SMILES for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane is CC(C)(C)c1noc(C(C)(C)S(O)(O)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane?
The InChIKey is DSRMGBSCTKSWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-14(2,3)12-20-13(24-21-12)15(4,5)25(22,23)11-8-6-10(7-9-11)16(17,18)19/h6-9,22-23H,1-5H3.
What are the key properties of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane?
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane has a molecular weight of 378.42 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-λ4-sulfane is sourced from PubChem (CID 58057133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).