3-methyl-1-(thiadiazol-5-yl)hexan-1-one

C9H14N2OS — CID 105091321

IUPAC3-methyl-1-(thiadiazol-5-yl)hexan-1-one
SMILESCCCC(C)CC(=O)c1cnns1
InChIInChI=1S/C9H14N2OS/c1-3-4-7(2)5-8(12)9-6-10-11-13-9/h6-7H,3-5H2,1-2H3
InChIKeyVRMDSEYIAAETCT-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.55
Rot. Bonds5

About 3-methyl-1-(thiadiazol-5-yl)hexan-1-one

3-methyl-1-(thiadiazol-5-yl)hexan-1-one (PubChem CID 105091321) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-methyl-1-(thiadiazol-5-yl)hexan-1-one.

Molecular Properties

Compound Name3-methyl-1-(thiadiazol-5-yl)hexan-1-one
PubChem CID105091321
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-methyl-1-(thiadiazol-5-yl)hexan-1-one
SMILESCCCC(C)CC(=O)c1cnns1
InChIInChI=1S/C9H14N2OS/c1-3-4-7(2)5-8(12)9-6-10-11-13-9/h6-7H,3-5H2,1-2H3
InChIKeyVRMDSEYIAAETCT-UHFFFAOYSA-N
XLogP2.55
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thiadiazol-5-yl)hexan-1-one?
The IUPAC name of 3-methyl-1-(thiadiazol-5-yl)hexan-1-one (CID 105091321) is 3-methyl-1-(thiadiazol-5-yl)hexan-1-one.
What is the SMILES notation for 3-methyl-1-(thiadiazol-5-yl)hexan-1-one?
The canonical SMILES for 3-methyl-1-(thiadiazol-5-yl)hexan-1-one is CCCC(C)CC(=O)c1cnns1.
What is the InChIKey of 3-methyl-1-(thiadiazol-5-yl)hexan-1-one?
The InChIKey is VRMDSEYIAAETCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-4-7(2)5-8(12)9-6-10-11-13-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-methyl-1-(thiadiazol-5-yl)hexan-1-one?
3-methyl-1-(thiadiazol-5-yl)hexan-1-one has a molecular weight of 198.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thiadiazol-5-yl)hexan-1-one is sourced from PubChem (CID 105091321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).