1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one

C13H22N2OS — CID 105125605

IUPAC1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C13H22N2OS/c1-9(2)7-6-8-10(16)11-12(13(3,4)5)14-15-17-11/h9H,6-8H2,1-5H3
InChIKeyPIIUHYCGQMCQQT-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.84
Rot. Bonds5

About 1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one

1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one (PubChem CID 105125605) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one
PubChem CID105125605
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C13H22N2OS/c1-9(2)7-6-8-10(16)11-12(13(3,4)5)14-15-17-11/h9H,6-8H2,1-5H3
InChIKeyPIIUHYCGQMCQQT-UHFFFAOYSA-N
XLogP3.84
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylthiadiazol-5-yl)-4-methylpentan-1-one
CID 105087003
1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one
CID 114210800
1-(4-tert-butylthiadiazol-5-yl)nonan-1-one
CID 105087241
1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one
CID 105117394
4-tert-butyl-N-(4-chloropentyl)thiadiazole-5-carboxamide
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4-tert-butyl-N-[(2S)-2-hydroxypropyl]thiadiazole-5-carboxamide
CID 83057848
N-(3-amino-4-methylpentyl)-4-tert-butyl-N-methylthiadiazole-5-carboxamide
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4-tert-butyl-N,N-diethylthiadiazole-5-carboxamide
CID 65210557
3-[(4-tert-butylthiadiazole-5-carbonyl)amino]-2-methylpropanoic acid
CID 65206184
N-(1-aminohexan-2-yl)-4-tert-butylthiadiazole-5-carboxamide
CID 80698104
N-(2-bromo-3-methylbutyl)-4-tert-butylthiadiazole-5-carboxamide
CID 113492979
1-(4-tert-butylthiadiazol-5-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062904

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one?
The IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one (CID 105125605) is 1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one.
What is the SMILES notation for 1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one?
The canonical SMILES for 1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one is CC(C)CCCC(=O)c1snnc1C(C)(C)C.
What is the InChIKey of 1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one?
The InChIKey is PIIUHYCGQMCQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-9(2)7-6-8-10(16)11-12(13(3,4)5)14-15-17-11/h9H,6-8H2,1-5H3.
What are the key properties of 1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one?
1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one has a molecular weight of 254.40 g/mol, XLogP of 3.84, 5 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-methylhexan-1-one is sourced from PubChem (CID 105125605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).