2-ethyl-2-methylthian-4-one

C8H14OS — CID 11040970

IUPAC2-ethyl-2-methylthian-4-one
SMILESCCC1(C)CC(=O)CCS1
InChIInChI=1S/C8H14OS/c1-3-8(2)6-7(9)4-5-10-8/h3-6H2,1-2H3
InChIKeyHMYNKXLTACGBJB-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.25
Rot. Bonds1

About 2-ethyl-2-methylthian-4-one

2-ethyl-2-methylthian-4-one (PubChem CID 11040970) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2-ethyl-2-methylthian-4-one.

Molecular Properties

Compound Name2-ethyl-2-methylthian-4-one
PubChem CID11040970
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2-ethyl-2-methylthian-4-one
SMILESCCC1(C)CC(=O)CCS1
InChIInChI=1S/C8H14OS/c1-3-8(2)6-7(9)4-5-10-8/h3-6H2,1-2H3
InChIKeyHMYNKXLTACGBJB-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methylthian-4-one?
The IUPAC name of 2-ethyl-2-methylthian-4-one (CID 11040970) is 2-ethyl-2-methylthian-4-one.
What is the SMILES notation for 2-ethyl-2-methylthian-4-one?
The canonical SMILES for 2-ethyl-2-methylthian-4-one is CCC1(C)CC(=O)CCS1.
What is the InChIKey of 2-ethyl-2-methylthian-4-one?
The InChIKey is HMYNKXLTACGBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-3-8(2)6-7(9)4-5-10-8/h3-6H2,1-2H3.
What are the key properties of 2-ethyl-2-methylthian-4-one?
2-ethyl-2-methylthian-4-one has a molecular weight of 158.27 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methylthian-4-one is sourced from PubChem (CID 11040970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).