(6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one

C16H18O2S — CID 155816098

IUPAC(6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one
SMILESCC1=C(C)C[C@]2(Cc3ccc(C)cc3C2=O)S(=O)C1
InChIInChI=1S/C16H18O2S/c1-10-4-5-13-8-16(15(17)14(13)6-10)7-11(2)12(3)9-19(16)18/h4-6H,7-9H2,1-3H3/t16-,19?/m1/s1
InChIKeyFRXLBRMDJCRUJX-VTBWFHPJSA-N
MW274.38 g/mol
LogP2.96
Rot. Bonds

About (6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one

(6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one (PubChem CID 155816098) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is (6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one.

Molecular Properties

Compound Name(6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one
PubChem CID155816098
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name(6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one
SMILESCC1=C(C)C[C@]2(Cc3ccc(C)cc3C2=O)S(=O)C1
InChIInChI=1S/C16H18O2S/c1-10-4-5-13-8-16(15(17)14(13)6-10)7-11(2)12(3)9-19(16)18/h4-6H,7-9H2,1-3H3/t16-,19?/m1/s1
InChIKeyFRXLBRMDJCRUJX-VTBWFHPJSA-N
XLogP2.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one?
The IUPAC name of (6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one (CID 155816098) is (6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one.
What is the SMILES notation for (6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one?
The canonical SMILES for (6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one is CC1=C(C)C[C@]2(Cc3ccc(C)cc3C2=O)S(=O)C1.
What is the InChIKey of (6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one?
The InChIKey is FRXLBRMDJCRUJX-VTBWFHPJSA-N. The full InChI is InChI=1S/C16H18O2S/c1-10-4-5-13-8-16(15(17)14(13)6-10)7-11(2)12(3)9-19(16)18/h4-6H,7-9H2,1-3H3/t16-,19?/m1/s1.
What are the key properties of (6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one?
(6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one has a molecular weight of 274.38 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3,4,6'-trimethyl-1-oxospiro[2,5-dihydrothiopyran-6,2'-3H-indene]-1'-one is sourced from PubChem (CID 155816098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).