1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one

C14H24N2OS — CID 114210800

IUPAC1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)CCCC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C14H24N2OS/c1-13(2,3)9-7-8-10(17)11-12(14(4,5)6)15-16-18-11/h7-9H2,1-6H3
InChIKeySBZZBJMXUHHLSG-UHFFFAOYSA-N
MW268.43 g/mol
LogP4.23
Rot. Bonds4

About 1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one

1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one (PubChem CID 114210800) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one
PubChem CID114210800
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)CCCC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C14H24N2OS/c1-13(2,3)9-7-8-10(17)11-12(14(4,5)6)15-16-18-11/h7-9H2,1-6H3
InChIKeySBZZBJMXUHHLSG-UHFFFAOYSA-N
XLogP4.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylthiadiazol-5-yl)nonan-1-one
CID 105087241
1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one
CID 105125605
1-(4-tert-butylthiadiazol-5-yl)-4-methylpentan-1-one
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4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 65205797
1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one
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4-tert-butyl-N,N-diethylthiadiazole-5-carboxamide
CID 65210557
1-(4-tert-butylthiadiazol-5-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062904
tert-butyl 4-tert-butylthiadiazole-5-carboxylate
CID 65210308
4-tert-butyl-N-[(2S)-2-hydroxypropyl]thiadiazole-5-carboxamide
CID 83057848
N-(2-amino-2-methylpropyl)-4-tert-butylthiadiazole-5-carboxamide
CID 115303345
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
CID 105109471
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CID 65205324

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one?
The IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one (CID 114210800) is 1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one is CC(C)(C)CCCC(=O)c1snnc1C(C)(C)C.
What is the InChIKey of 1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one?
The InChIKey is SBZZBJMXUHHLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-13(2,3)9-7-8-10(17)11-12(14(4,5)6)15-16-18-11/h7-9H2,1-6H3.
What are the key properties of 1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one?
1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one has a molecular weight of 268.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 114210800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).