(5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate

C6H8N2O2S — CID 130639064

IUPAC(5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate
SMILESCC(=O)OCc1nnc(C)s1
InChIInChI=1S/C6H8N2O2S/c1-4-7-8-6(11-4)3-10-5(2)9/h3H2,1-2H3
InChIKeyXMCUNILXQHQMRY-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.91
Rot. Bonds2

About (5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate

(5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate (PubChem CID 130639064) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is (5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate
PubChem CID130639064
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name(5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate
SMILESCC(=O)OCc1nnc(C)s1
InChIInChI=1S/C6H8N2O2S/c1-4-7-8-6(11-4)3-10-5(2)9/h3H2,1-2H3
InChIKeyXMCUNILXQHQMRY-UHFFFAOYSA-N
XLogP0.91
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methyl-1,3,4-thiadiazol-2-yl)methyl hexanoate
CID 75441879
O-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl] benzenecarbothioate
CID 121223002
(5-methyl-1,3,4-thiadiazol-2-yl)methanamine;hydrochloride
CID 11615231
3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one
CID 65208677
(2-bromo-5-methyl-1,3-thiazol-4-yl)methyl acetate
CID 58127777
3-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]cyclobutan-1-amine
CID 164654239
methyl N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamate
CID 110870268
ethane;2-ethyl-5-methyl-1,3,4-thiadiazole;formaldehyde
CID 142566157
N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]butanamide
CID 110870149
1,3-thiazol-4-ylmethyl acetate
CID 45117618
2-[(Z)-but-2-enyl]-5-methyl-1,3,4-thiadiazole
CID 145452066
1-(5-methyl-1,3,4-thiadiazol-2-yl)propan-2-ol
CID 65208576

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate?
The IUPAC name of (5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate (CID 130639064) is (5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate.
What is the SMILES notation for (5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate?
The canonical SMILES for (5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate is CC(=O)OCc1nnc(C)s1.
What is the InChIKey of (5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate?
The InChIKey is XMCUNILXQHQMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-4-7-8-6(11-4)3-10-5(2)9/h3H2,1-2H3.
What are the key properties of (5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate?
(5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate has a molecular weight of 172.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate is sourced from PubChem (CID 130639064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).