6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one

C11H18OS — CID 66804560

IUPAC6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one
SMILESCC1(C)CC(=O)C=C(C(C)(C)C)S1
InChIInChI=1S/C11H18OS/c1-10(2,3)9-6-8(12)7-11(4,5)13-9/h6H,7H2,1-5H3
InChIKeyRIIWGWDYNLIBBW-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.40
Rot. Bonds

About 6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one

6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one (PubChem CID 66804560) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one.

Molecular Properties

Compound Name6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one
PubChem CID66804560
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one
SMILESCC1(C)CC(=O)C=C(C(C)(C)C)S1
InChIInChI=1S/C11H18OS/c1-10(2,3)9-6-8(12)7-11(4,5)13-9/h6H,7H2,1-5H3
InChIKeyRIIWGWDYNLIBBW-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one?
The IUPAC name of 6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one (CID 66804560) is 6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one.
What is the SMILES notation for 6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one?
The canonical SMILES for 6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one is CC1(C)CC(=O)C=C(C(C)(C)C)S1.
What is the InChIKey of 6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one?
The InChIKey is RIIWGWDYNLIBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-10(2,3)9-6-8(12)7-11(4,5)13-9/h6H,7H2,1-5H3.
What are the key properties of 6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one?
6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one has a molecular weight of 198.33 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,2-dimethyl-3H-thiopyran-4-one is sourced from PubChem (CID 66804560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).