2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one

C17H20O2S — CID 101196318

IUPAC2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one
SMILESCC1=C(C)CC2(SC1)C(=O)c1ccccc1OC2(C)C
InChIInChI=1S/C17H20O2S/c1-11-9-17(20-10-12(11)2)15(18)13-7-5-6-8-14(13)19-16(17,3)4/h5-8H,9-10H2,1-4H3
InChIKeyZNKBXSWRXPKPEY-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.25
Rot. Bonds

About 2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one

2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one (PubChem CID 101196318) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one.

Molecular Properties

Compound Name2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one
PubChem CID101196318
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one
SMILESCC1=C(C)CC2(SC1)C(=O)c1ccccc1OC2(C)C
InChIInChI=1S/C17H20O2S/c1-11-9-17(20-10-12(11)2)15(18)13-7-5-6-8-14(13)19-16(17,3)4/h5-8H,9-10H2,1-4H3
InChIKeyZNKBXSWRXPKPEY-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.25
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 2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one?
The IUPAC name of 2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one (CID 101196318) is 2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one.
What is the SMILES notation for 2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one?
The canonical SMILES for 2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one is CC1=C(C)CC2(SC1)C(=O)c1ccccc1OC2(C)C.
What is the InChIKey of 2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one?
The InChIKey is ZNKBXSWRXPKPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c1-11-9-17(20-10-12(11)2)15(18)13-7-5-6-8-14(13)19-16(17,3)4/h5-8H,9-10H2,1-4H3.
What are the key properties of 2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one?
2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one has a molecular weight of 288.41 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',2',3,4-tetramethylspiro[2,5-dihydrothiopyran-6,3'-chromene]-4'-one is sourced from PubChem (CID 101196318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).