2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone

C13H19NOS2 — CID 105118311

IUPAC2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone
SMILESCC(C)(C)c1csc(CC(=O)C2CCSC2)n1
InChIInChI=1S/C13H19NOS2/c1-13(2,3)11-8-17-12(14-11)6-10(15)9-4-5-16-7-9/h8-9H,4-7H2,1-3H3
InChIKeyVIKQSXYZUDDQLV-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.31
Rot. Bonds3

About 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone

2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone (PubChem CID 105118311) has the molecular formula C13H19NOS2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone
PubChem CID105118311
Molecular FormulaC13H19NOS2
Molecular Weight269.43 g/mol
Exact Mass269.09
IUPAC Name2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone
SMILESCC(C)(C)c1csc(CC(=O)C2CCSC2)n1
InChIInChI=1S/C13H19NOS2/c1-13(2,3)11-8-17-12(14-11)6-10(15)9-4-5-16-7-9/h8-9H,4-7H2,1-3H3
InChIKeyVIKQSXYZUDDQLV-UHFFFAOYSA-N
XLogP3.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone?
The IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone (CID 105118311) is 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone.
What is the SMILES notation for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone?
The canonical SMILES for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone is CC(C)(C)c1csc(CC(=O)C2CCSC2)n1.
What is the InChIKey of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone?
The InChIKey is VIKQSXYZUDDQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS2/c1-13(2,3)11-8-17-12(14-11)6-10(15)9-4-5-16-7-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone?
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone has a molecular weight of 269.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(thiolan-3-yl)ethanone is sourced from PubChem (CID 105118311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).