2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one

C17H30N2OS — CID 130457598

IUPAC2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one
SMILESCCCCCCC(C)(CCCCCC)C(=O)c1csnn1
InChIInChI=1S/C17H30N2OS/c1-4-6-8-10-12-17(3,13-11-9-7-5-2)16(20)15-14-21-19-18-15/h14H,4-13H2,1-3H3
InChIKeyRFZUODZRYQGQJA-UHFFFAOYSA-N
MW310.51 g/mol
LogP5.67
Rot. Bonds12

About 2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one

2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one (PubChem CID 130457598) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is 2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one.

Molecular Properties

Compound Name2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one
PubChem CID130457598
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC Name2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one
SMILESCCCCCCC(C)(CCCCCC)C(=O)c1csnn1
InChIInChI=1S/C17H30N2OS/c1-4-6-8-10-12-17(3,13-11-9-7-5-2)16(20)15-14-21-19-18-15/h14H,4-13H2,1-3H3
InChIKeyRFZUODZRYQGQJA-UHFFFAOYSA-N
XLogP5.67
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one?
The IUPAC name of 2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one (CID 130457598) is 2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one.
What is the SMILES notation for 2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one?
The canonical SMILES for 2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one is CCCCCCC(C)(CCCCCC)C(=O)c1csnn1.
What is the InChIKey of 2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one?
The InChIKey is RFZUODZRYQGQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-4-6-8-10-12-17(3,13-11-9-7-5-2)16(20)15-14-21-19-18-15/h14H,4-13H2,1-3H3.
What are the key properties of 2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one?
2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one has a molecular weight of 310.51 g/mol, XLogP of 5.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-2-methyl-1-(thiadiazol-4-yl)octan-1-one is sourced from PubChem (CID 130457598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).