5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one

C11H13NOS — CID 130478701

IUPAC5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one
SMILESCC(C)(C)C#CCC(=O)c1cscn1
InChIInChI=1S/C11H13NOS/c1-11(2,3)6-4-5-10(13)9-7-14-8-12-9/h7-8H,5H2,1-3H3
InChIKeyLRJRVRVONXOIOQ-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.77
Rot. Bonds2

About 5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one

5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one (PubChem CID 130478701) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one.

Molecular Properties

Compound Name5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one
PubChem CID130478701
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one
SMILESCC(C)(C)C#CCC(=O)c1cscn1
InChIInChI=1S/C11H13NOS/c1-11(2,3)6-4-5-10(13)9-7-14-8-12-9/h7-8H,5H2,1-3H3
InChIKeyLRJRVRVONXOIOQ-UHFFFAOYSA-N
XLogP2.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,3-thiazol-4-yl)hex-3-yn-1-one?
The IUPAC name of 5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one (CID 130478701) is 5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one.
What is the SMILES notation for 5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one?
The canonical SMILES for 5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one is CC(C)(C)C#CCC(=O)c1cscn1.
What is the InChIKey of 5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one?
The InChIKey is LRJRVRVONXOIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-11(2,3)6-4-5-10(13)9-7-14-8-12-9/h7-8H,5H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one?
5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one has a molecular weight of 207.30 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(1,3-thiazol-4-yl)hex-3-yn-1-one is sourced from PubChem (CID 130478701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).