2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one

C11H18OS — CID 86028767

IUPAC2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one
SMILESCC1=CC(C(=O)C(C)(C)C)SCC1
InChIInChI=1S/C11H18OS/c1-8-5-6-13-9(7-8)10(12)11(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyFCXFZBADWQSQDZ-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.05
Rot. Bonds1

About 2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one

2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one (PubChem CID 86028767) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one
PubChem CID86028767
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one
SMILESCC1=CC(C(=O)C(C)(C)C)SCC1
InChIInChI=1S/C11H18OS/c1-8-5-6-13-9(7-8)10(12)11(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyFCXFZBADWQSQDZ-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.05
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 2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one (CID 86028767) is 2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one is CC1=CC(C(=O)C(C)(C)C)SCC1.
What is the InChIKey of 2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one?
The InChIKey is FCXFZBADWQSQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-8-5-6-13-9(7-8)10(12)11(2,3)4/h7,9H,5-6H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one?
2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one has a molecular weight of 198.33 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)propan-1-one is sourced from PubChem (CID 86028767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).