thiadiazol-5-ylmethyl acetate

C5H6N2O2S — CID 130062722

IUPACthiadiazol-5-ylmethyl acetate
SMILESCC(=O)OCc1cnns1
InChIInChI=1S/C5H6N2O2S/c1-4(8)9-3-5-2-6-7-10-5/h2H,3H2,1H3
InChIKeyPHFFWZYMVMBSPU-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.60
Rot. Bonds2

About thiadiazol-5-ylmethyl acetate

thiadiazol-5-ylmethyl acetate (PubChem CID 130062722) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is thiadiazol-5-ylmethyl acetate.

Molecular Properties

Compound Namethiadiazol-5-ylmethyl acetate
PubChem CID130062722
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Namethiadiazol-5-ylmethyl acetate
SMILESCC(=O)OCc1cnns1
InChIInChI=1S/C5H6N2O2S/c1-4(8)9-3-5-2-6-7-10-5/h2H,3H2,1H3
InChIKeyPHFFWZYMVMBSPU-UHFFFAOYSA-N
XLogP0.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of thiadiazol-5-ylmethyl acetate?
The IUPAC name of thiadiazol-5-ylmethyl acetate (CID 130062722) is thiadiazol-5-ylmethyl acetate.
What is the SMILES notation for thiadiazol-5-ylmethyl acetate?
The canonical SMILES for thiadiazol-5-ylmethyl acetate is CC(=O)OCc1cnns1.
What is the InChIKey of thiadiazol-5-ylmethyl acetate?
The InChIKey is PHFFWZYMVMBSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-4(8)9-3-5-2-6-7-10-5/h2H,3H2,1H3.
What are the key properties of thiadiazol-5-ylmethyl acetate?
thiadiazol-5-ylmethyl acetate has a molecular weight of 158.18 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiadiazol-5-ylmethyl acetate is sourced from PubChem (CID 130062722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).