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

C13H18OS2 — CID 10422471

IUPAC(7'aS)-7'a-methylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
SMILESC[C@]12CCC3(C=C1CCC2=O)SCCCS3
InChIInChI=1S/C13H18OS2/c1-12-5-6-13(15-7-2-8-16-13)9-10(12)3-4-11(12)14/h9H,2-8H2,1H3/t12-/m0/s1
InChIKeyCQJFYVMOUMBNDO-LBPRGKRZSA-N
MW254.42 g/mol
LogP3.64
Rot. Bonds

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

(7'aS)-7'a-methylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one (PubChem CID 10422471) has the molecular formula C13H18OS2 and a molecular weight of 254.42 g/mol. Its IUPAC name is (7'aS)-7'a-methylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one.

Molecular Properties

Compound Name(7'aS)-7'a-methylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
PubChem CID10422471
Molecular FormulaC13H18OS2
Molecular Weight254.42 g/mol
Exact Mass254.08
IUPAC Name(7'aS)-7'a-methylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
SMILESC[C@]12CCC3(C=C1CCC2=O)SCCCS3
InChIInChI=1S/C13H18OS2/c1-12-5-6-13(15-7-2-8-16-13)9-10(12)3-4-11(12)14/h9H,2-8H2,1H3/t12-/m0/s1
InChIKeyCQJFYVMOUMBNDO-LBPRGKRZSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.64
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-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The IUPAC name of (7'aS)-7'a-methylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one (CID 10422471) is (7'aS)-7'a-methylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one.
What is the SMILES notation for (7'aS)-7'a-methylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The canonical SMILES for (7'aS)-7'a-methylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one is C[C@]12CCC3(C=C1CCC2=O)SCCCS3.
What is the InChIKey of (7'aS)-7'a-methylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The InChIKey is CQJFYVMOUMBNDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18OS2/c1-12-5-6-13(15-7-2-8-16-13)9-10(12)3-4-11(12)14/h9H,2-8H2,1H3/t12-/m0/s1.
What are the key properties of (7'aS)-7'a-methylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
(7'aS)-7'a-methylspiro[1,3-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one has a molecular weight of 254.42 g/mol, XLogP of 3.64, 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-dithiane-2,5'-2,3,6,7-tetrahydroindene]-1'-one is sourced from PubChem (CID 10422471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).