1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one

C13H21NOS — CID 158789951

IUPAC1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)Cc1cc(C(=O)C(C)(C)C)sn1
InChIInChI=1S/C13H21NOS/c1-12(2,3)8-9-7-10(16-14-9)11(15)13(4,5)6/h7H,8H2,1-6H3
InChIKeyPQUIAJTZNOTRLR-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.96
Rot. Bonds2

About 1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one

1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 158789951) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one
PubChem CID158789951
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)Cc1cc(C(=O)C(C)(C)C)sn1
InChIInChI=1S/C13H21NOS/c1-12(2,3)8-9-7-10(16-14-9)11(15)13(4,5)6/h7H,8H2,1-6H3
InChIKeyPQUIAJTZNOTRLR-UHFFFAOYSA-N
XLogP3.96
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one (CID 158789951) is 1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one is CC(C)(C)Cc1cc(C(=O)C(C)(C)C)sn1.
What is the InChIKey of 1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PQUIAJTZNOTRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-12(2,3)8-9-7-10(16-14-9)11(15)13(4,5)6/h7H,8H2,1-6H3.
What are the key properties of 1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one?
1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 239.38 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropyl)-1,2-thiazol-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 158789951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).