(7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one

C12H16OS2 — CID 87728151

IUPAC(7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
SMILESC[C@]12CCC3(C=C1CCC2=O)SCCS3
InChIInChI=1S/C12H16OS2/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h8H,2-7H2,1H3/t11-/m0/s1
InChIKeyLWVWJTZAKFPYSG-NSHDSACASA-N
MW240.39 g/mol
LogP3.25
Rot. Bonds

About (7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one

(7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one (PubChem CID 87728151) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one.

Molecular Properties

Compound Name(7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
PubChem CID87728151
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name(7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
SMILESC[C@]12CCC3(C=C1CCC2=O)SCCS3
InChIInChI=1S/C12H16OS2/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h8H,2-7H2,1H3/t11-/m0/s1
InChIKeyLWVWJTZAKFPYSG-NSHDSACASA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.25
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-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The IUPAC name of (7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one (CID 87728151) is (7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one.
What is the SMILES notation for (7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The canonical SMILES for (7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one is C[C@]12CCC3(C=C1CCC2=O)SCCS3.
What is the InChIKey of (7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The InChIKey is LWVWJTZAKFPYSG-NSHDSACASA-N. The full InChI is InChI=1S/C12H16OS2/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h8H,2-7H2,1H3/t11-/m0/s1.
What are the key properties of (7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
(7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one has a molecular weight of 240.39 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7'aS)-7'a-methylspiro[1,3-dithiolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one is sourced from PubChem (CID 87728151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).