4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one

C9H14N2O2S — CID 103024467

IUPAC4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one
SMILESCOC(C)(C)CCC(=O)c1csnn1
InChIInChI=1S/C9H14N2O2S/c1-9(2,13-3)5-4-8(12)7-6-14-11-10-7/h6H,4-5H2,1-3H3
InChIKeyWCCGDHBABNMKKM-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.93
Rot. Bonds5

About 4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one

4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one (PubChem CID 103024467) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one.

Molecular Properties

Compound Name4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one
PubChem CID103024467
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one
SMILESCOC(C)(C)CCC(=O)c1csnn1
InChIInChI=1S/C9H14N2O2S/c1-9(2,13-3)5-4-8(12)7-6-14-11-10-7/h6H,4-5H2,1-3H3
InChIKeyWCCGDHBABNMKKM-UHFFFAOYSA-N
XLogP1.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one?
The IUPAC name of 4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one (CID 103024467) is 4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one.
What is the SMILES notation for 4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one?
The canonical SMILES for 4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one is COC(C)(C)CCC(=O)c1csnn1.
What is the InChIKey of 4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one?
The InChIKey is WCCGDHBABNMKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-9(2,13-3)5-4-8(12)7-6-14-11-10-7/h6H,4-5H2,1-3H3.
What are the key properties of 4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one?
4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one has a molecular weight of 214.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-1-(thiadiazol-4-yl)pentan-1-one is sourced from PubChem (CID 103024467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).