6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one

C15H18OS — CID 102383505

IUPAC6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one
SMILESCC(C)(C)C1=CC(=O)CC(c2ccccc2)S1
InChIInChI=1S/C15H18OS/c1-15(2,3)14-10-12(16)9-13(17-14)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3
InChIKeyNMOHCPUDLVKCSV-UHFFFAOYSA-N
MW246.38 g/mol
LogP4.36
Rot. Bonds1

About 6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one

6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one (PubChem CID 102383505) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is 6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one.

Molecular Properties

Compound Name6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one
PubChem CID102383505
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one
SMILESCC(C)(C)C1=CC(=O)CC(c2ccccc2)S1
InChIInChI=1S/C15H18OS/c1-15(2,3)14-10-12(16)9-13(17-14)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3
InChIKeyNMOHCPUDLVKCSV-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one?
The IUPAC name of 6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one (CID 102383505) is 6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one.
What is the SMILES notation for 6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one?
The canonical SMILES for 6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one is CC(C)(C)C1=CC(=O)CC(c2ccccc2)S1.
What is the InChIKey of 6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one?
The InChIKey is NMOHCPUDLVKCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18OS/c1-15(2,3)14-10-12(16)9-13(17-14)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3.
What are the key properties of 6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one?
6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one has a molecular weight of 246.38 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-phenyl-2,3-dihydrothiopyran-4-one is sourced from PubChem (CID 102383505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).