3-ethanethioyl-2,6-dimethylheptan-4-one

C11H20OS — CID 22766232

IUPAC3-ethanethioyl-2,6-dimethylheptan-4-one
SMILESCC(=S)C(C(=O)CC(C)C)C(C)C
InChIInChI=1S/C11H20OS/c1-7(2)6-10(12)11(8(3)4)9(5)13/h7-8,11H,6H2,1-5H3
InChIKeyQTLYBHRBCCFLHF-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.26
Rot. Bonds5

About 3-ethanethioyl-2,6-dimethylheptan-4-one

3-ethanethioyl-2,6-dimethylheptan-4-one (PubChem CID 22766232) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 3-ethanethioyl-2,6-dimethylheptan-4-one.

Molecular Properties

Compound Name3-ethanethioyl-2,6-dimethylheptan-4-one
PubChem CID22766232
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name3-ethanethioyl-2,6-dimethylheptan-4-one
SMILESCC(=S)C(C(=O)CC(C)C)C(C)C
InChIInChI=1S/C11H20OS/c1-7(2)6-10(12)11(8(3)4)9(5)13/h7-8,11H,6H2,1-5H3
InChIKeyQTLYBHRBCCFLHF-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.26
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 3-ethanethioyl-2,6-dimethylheptan-4-one?
The IUPAC name of 3-ethanethioyl-2,6-dimethylheptan-4-one (CID 22766232) is 3-ethanethioyl-2,6-dimethylheptan-4-one.
What is the SMILES notation for 3-ethanethioyl-2,6-dimethylheptan-4-one?
The canonical SMILES for 3-ethanethioyl-2,6-dimethylheptan-4-one is CC(=S)C(C(=O)CC(C)C)C(C)C.
What is the InChIKey of 3-ethanethioyl-2,6-dimethylheptan-4-one?
The InChIKey is QTLYBHRBCCFLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-7(2)6-10(12)11(8(3)4)9(5)13/h7-8,11H,6H2,1-5H3.
What are the key properties of 3-ethanethioyl-2,6-dimethylheptan-4-one?
3-ethanethioyl-2,6-dimethylheptan-4-one has a molecular weight of 200.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanethioyl-2,6-dimethylheptan-4-one is sourced from PubChem (CID 22766232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).