1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one

C17H29NOS — CID 115786938

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one
SMILESCCCCCCCCC(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C17H29NOS/c1-5-6-7-8-9-10-11-14(19)12-16-18-15(13-20-16)17(2,3)4/h13H,5-12H2,1-4H3
InChIKeyVCYIRHFFARLMTP-UHFFFAOYSA-N
MW295.49 g/mol
LogP5.30
Rot. Bonds9

About 1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one

1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one (PubChem CID 115786938) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one
PubChem CID115786938
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one
SMILESCCCCCCCCC(=O)Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C17H29NOS/c1-5-6-7-8-9-10-11-14(19)12-16-18-15(13-20-16)17(2,3)4/h13H,5-12H2,1-4H3
InChIKeyVCYIRHFFARLMTP-UHFFFAOYSA-N
XLogP5.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one
CID 105118448
1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954595
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-propoxypropan-2-one
CID 79819641
6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one
CID 106798825
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-thiophen-3-ylpropan-2-one
CID 105118447
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(3,5-difluorophenyl)propan-2-one
CID 79827680
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747
1-(2-methyl-1,3-thiazol-4-yl)tetradecan-2-one
CID 63409908
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-cyclopentylsulfanylpropan-2-one
CID 79820106
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-(oxolan-2-yl)butan-2-one
CID 115787037
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-methoxybutan-2-one
CID 79819953

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one (CID 115786938) is 1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one is CCCCCCCCC(=O)Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one?
The InChIKey is VCYIRHFFARLMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-5-6-7-8-9-10-11-14(19)12-16-18-15(13-20-16)17(2,3)4/h13H,5-12H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one has a molecular weight of 295.49 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one is sourced from PubChem (CID 115786938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).