2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one

C11H20OS — CID 23290574

IUPAC2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one
SMILESCC(C)(C)C(=O)CC(=S)C(C)(C)C
InChIInChI=1S/C11H20OS/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3
InChIKeyYUGXQDDQCYODBO-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.41
Rot. Bonds2

About 2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one

2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one (PubChem CID 23290574) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one
PubChem CID23290574
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one
SMILESCC(C)(C)C(=O)CC(=S)C(C)(C)C
InChIInChI=1S/C11H20OS/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3
InChIKeyYUGXQDDQCYODBO-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one?
The IUPAC name of 2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one (CID 23290574) is 2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one.
What is the SMILES notation for 2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one?
The canonical SMILES for 2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one is CC(C)(C)C(=O)CC(=S)C(C)(C)C.
What is the InChIKey of 2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one?
The InChIKey is YUGXQDDQCYODBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3.
What are the key properties of 2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one?
2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one has a molecular weight of 200.35 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-5-sulfanylideneheptan-3-one is sourced from PubChem (CID 23290574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).