(5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene]

C27H19NO2S — CID 27153773

IUPAC(5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene]
SMILESc1ccc(C2=NO[C@@]3(O2)SC(c2ccccc2)(c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C27H19NO2S/c1-4-12-20(13-5-1)25-28-30-27(29-25)24-19-11-10-18-23(24)26(31-27,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H/t27-/m1/s1
InChIKeyJLWWHWKRXSSGHU-HHHXNRCGSA-N
MW421.52 g/mol
LogP6.24
Rot. Bonds3

About (5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene]

(5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene] (PubChem CID 27153773) has the molecular formula C27H19NO2S and a molecular weight of 421.52 g/mol. Its IUPAC name is (5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene].

Molecular Properties

Compound Name(5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene]
PubChem CID27153773
Molecular FormulaC27H19NO2S
Molecular Weight421.52 g/mol
Exact Mass421.11
IUPAC Name(5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene]
SMILESc1ccc(C2=NO[C@@]3(O2)SC(c2ccccc2)(c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C27H19NO2S/c1-4-12-20(13-5-1)25-28-30-27(29-25)24-19-11-10-18-23(24)26(31-27,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H/t27-/m1/s1
InChIKeyJLWWHWKRXSSGHU-HHHXNRCGSA-N
XLogP6.24
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene]?
The IUPAC name of (5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene] (CID 27153773) is (5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene].
What is the SMILES notation for (5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene]?
The canonical SMILES for (5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene] is c1ccc(C2=NO[C@@]3(O2)SC(c2ccccc2)(c2ccccc2)c2ccccc23)cc1.
What is the InChIKey of (5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene]?
The InChIKey is JLWWHWKRXSSGHU-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H19NO2S/c1-4-12-20(13-5-1)25-28-30-27(29-25)24-19-11-10-18-23(24)26(31-27,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H/t27-/m1/s1.
What are the key properties of (5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene]?
(5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene] has a molecular weight of 421.52 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,3',3'-triphenylspiro[1,4,2-dioxazole-5,1'-2-benzothiophene] is sourced from PubChem (CID 27153773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).