4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one

C21H22OS — CID 1207274

IUPAC4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one
SMILESCC1(C)C(=O)C(C)(C)C12SC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22OS/c1-18(2)17(22)19(3,4)21(18)20(23-21,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,1-4H3
InChIKeyNBZITYVPHYPXCT-UHFFFAOYSA-N
MW322.47 g/mol
LogP5.05
Rot. Bonds2

About 4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one

4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one (PubChem CID 1207274) has the molecular formula C21H22OS and a molecular weight of 322.47 g/mol. Its IUPAC name is 4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one.

Molecular Properties

Compound Name4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one
PubChem CID1207274
Molecular FormulaC21H22OS
Molecular Weight322.47 g/mol
Exact Mass322.14
IUPAC Name4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one
SMILESCC1(C)C(=O)C(C)(C)C12SC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22OS/c1-18(2)17(22)19(3,4)21(18)20(23-21,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,1-4H3
InChIKeyNBZITYVPHYPXCT-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one?
The IUPAC name of 4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one (CID 1207274) is 4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one.
What is the SMILES notation for 4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one?
The canonical SMILES for 4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one is CC1(C)C(=O)C(C)(C)C12SC2(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one?
The InChIKey is NBZITYVPHYPXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22OS/c1-18(2)17(22)19(3,4)21(18)20(23-21,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,1-4H3.
What are the key properties of 4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one?
4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one has a molecular weight of 322.47 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one is sourced from PubChem (CID 1207274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).