iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate

C5H5IN2O2S — CID 59126650

IUPACiodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
SMILESCc1nnc(C(=O)OCI)s1
InChIInChI=1S/C5H5IN2O2S/c1-3-7-8-4(11-3)5(9)10-2-6/h2H2,1H3
InChIKeyYPXCLGBRIRHDTM-UHFFFAOYSA-N
MW284.08 g/mol
LogP1.40
Rot. Bonds2

About iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate

iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126650) has the molecular formula C5H5IN2O2S and a molecular weight of 284.08 g/mol. Its IUPAC name is iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameiodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
PubChem CID59126650
Molecular FormulaC5H5IN2O2S
Molecular Weight284.08 g/mol
Exact Mass283.91
IUPAC Nameiodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
SMILESCc1nnc(C(=O)OCI)s1
InChIInChI=1S/C5H5IN2O2S/c1-3-7-8-4(11-3)5(9)10-2-6/h2H2,1H3
InChIKeyYPXCLGBRIRHDTM-UHFFFAOYSA-N
XLogP1.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate (CID 59126650) is iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate is Cc1nnc(C(=O)OCI)s1.
What is the InChIKey of iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is YPXCLGBRIRHDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2O2S/c1-3-7-8-4(11-3)5(9)10-2-6/h2H2,1H3.
What are the key properties of iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 284.08 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).