tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate

C8H12N2O2S — CID 176669132

IUPACtert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate
SMILESCc1nsc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C8H12N2O2S/c1-5-9-6(13-10-5)7(11)12-8(2,3)4/h1-4H3
InChIKeyXDJMOHMYNISABE-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.80
Rot. Bonds1

About tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate

tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate (PubChem CID 176669132) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate
PubChem CID176669132
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Nametert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate
SMILESCc1nsc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C8H12N2O2S/c1-5-9-6(13-10-5)7(11)12-8(2,3)4/h1-4H3
InChIKeyXDJMOHMYNISABE-UHFFFAOYSA-N
XLogP1.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-amino-4-methyl-1,3-thiazole-2-carboxylate
CID 152581473
tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate
CID 116662600
tert-butyl 5-amino-4-carbonochloridoyl-1,3-thiazole-2-carboxylate
CID 154060147
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-4-yl]acetic acid
CID 66917505
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-methyl-1,2,4-thiadiazol-5-yl)octanedioic acid
CID 90907605
tert-butyl [1,3]thiazolo[4,5-c]pyridine-2-carboxylate
CID 133059343
2-amino-2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119894207
tert-butyl N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
CID 133320499
tert-butyl 4-chloro-5-iodo-6-methylpyrimidine-2-carboxylate
CID 142395216
N-[(2R)-butan-2-yl]-3-methyl-1,2,4-thiadiazole-5-carboxamide
CID 97415060
tert-butyl 5-amino-1,2-oxazole-3-carboxylate
CID 102336043

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate (CID 176669132) is tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate is Cc1nsc(C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate?
The InChIKey is XDJMOHMYNISABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-5-9-6(13-10-5)7(11)12-8(2,3)4/h1-4H3.
What are the key properties of tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate?
tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 176669132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).