5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one

C17H15NO3S — CID 67532017

IUPAC5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(Sc3ccccc3)cc2C12OCCCO2
InChIInChI=1S/C17H15NO3S/c19-16-17(20-9-4-10-21-17)14-11-13(7-8-15(14)18-16)22-12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2,(H,18,19)
InChIKeyXXICSEYIWZCSAO-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.38
Rot. Bonds2

About 5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one

5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one (PubChem CID 67532017) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
PubChem CID67532017
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
SMILESO=C1Nc2ccc(Sc3ccccc3)cc2C12OCCCO2
InChIInChI=1S/C17H15NO3S/c19-16-17(20-9-4-10-21-17)14-11-13(7-8-15(14)18-16)22-12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2,(H,18,19)
InChIKeyXXICSEYIWZCSAO-UHFFFAOYSA-N
XLogP3.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The IUPAC name of 5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one (CID 67532017) is 5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one.
What is the SMILES notation for 5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The canonical SMILES for 5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one is O=C1Nc2ccc(Sc3ccccc3)cc2C12OCCCO2.
What is the InChIKey of 5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
The InChIKey is XXICSEYIWZCSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-16-17(20-9-4-10-21-17)14-11-13(7-8-15(14)18-16)22-12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2,(H,18,19).
What are the key properties of 5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one?
5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one has a molecular weight of 313.38 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-phenylsulfanylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one is sourced from PubChem (CID 67532017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).