5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one

C11H16OS — CID 164657404

IUPAC5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one
SMILESCC(C)(C)C#CCC(=O)C1CSC1
InChIInChI=1S/C11H16OS/c1-11(2,3)6-4-5-10(12)9-7-13-8-9/h9H,5,7-8H2,1-3H3
InChIKeyZBEFDKUFQGOBRV-UHFFFAOYSA-N
MW196.31 g/mol
LogP2.36
Rot. Bonds2

About 5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one

5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one (PubChem CID 164657404) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one.

Molecular Properties

Compound Name5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one
PubChem CID164657404
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one
SMILESCC(C)(C)C#CCC(=O)C1CSC1
InChIInChI=1S/C11H16OS/c1-11(2,3)6-4-5-10(12)9-7-13-8-9/h9H,5,7-8H2,1-3H3
InChIKeyZBEFDKUFQGOBRV-UHFFFAOYSA-N
XLogP2.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one?
The IUPAC name of 5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one (CID 164657404) is 5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one.
What is the SMILES notation for 5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one?
The canonical SMILES for 5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one is CC(C)(C)C#CCC(=O)C1CSC1.
What is the InChIKey of 5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one?
The InChIKey is ZBEFDKUFQGOBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-11(2,3)6-4-5-10(12)9-7-13-8-9/h9H,5,7-8H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one?
5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one has a molecular weight of 196.31 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one is sourced from PubChem (CID 164657404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).