(7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one

C15H20OS2 — CID 135038720

IUPAC(7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
SMILESC=CC[C@@]12CCC3(C=C1CCC2=O)SCCCS3
InChIInChI=1S/C15H20OS2/c1-2-6-14-7-8-15(17-9-3-10-18-15)11-12(14)4-5-13(14)16/h2,11H,1,3-10H2/t14-/m1/s1
InChIKeyPTGGXOPQKCMLJF-CQSZACIVSA-N
MW280.46 g/mol
LogP4.20
Rot. Bonds2

About (7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one

(7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one (PubChem CID 135038720) has the molecular formula C15H20OS2 and a molecular weight of 280.46 g/mol. Its IUPAC name is (7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one.

Molecular Properties

Compound Name(7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
PubChem CID135038720
Molecular FormulaC15H20OS2
Molecular Weight280.46 g/mol
Exact Mass280.10
IUPAC Name(7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
SMILESC=CC[C@@]12CCC3(C=C1CCC2=O)SCCCS3
InChIInChI=1S/C15H20OS2/c1-2-6-14-7-8-15(17-9-3-10-18-15)11-12(14)4-5-13(14)16/h2,11H,1,3-10H2/t14-/m1/s1
InChIKeyPTGGXOPQKCMLJF-CQSZACIVSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The IUPAC name of (7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one (CID 135038720) is (7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one.
What is the SMILES notation for (7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The canonical SMILES for (7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one is C=CC[C@@]12CCC3(C=C1CCC2=O)SCCCS3.
What is the InChIKey of (7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The InChIKey is PTGGXOPQKCMLJF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20OS2/c1-2-6-14-7-8-15(17-9-3-10-18-15)11-12(14)4-5-13(14)16/h2,11H,1,3-10H2/t14-/m1/s1.
What are the key properties of (7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
(7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one has a molecular weight of 280.46 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7'aS)-7'a-prop-2-enylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one is sourced from PubChem (CID 135038720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).