[2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate

C10H7IN2O2S — CID 174621592

IUPAC[2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate
SMILESO=COc1ccccc1-c1snnc1CI
InChIInChI=1S/C10H7IN2O2S/c11-5-8-10(16-13-12-8)7-3-1-2-4-9(7)15-6-14/h1-4,6H,5H2
InChIKeyGZXAJTGOLCSOEQ-UHFFFAOYSA-N
MW346.15 g/mol
LogP2.68
Rot. Bonds4

About [2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate

[2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate (PubChem CID 174621592) has the molecular formula C10H7IN2O2S and a molecular weight of 346.15 g/mol. Its IUPAC name is [2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate.

Molecular Properties

Compound Name[2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate
PubChem CID174621592
Molecular FormulaC10H7IN2O2S
Molecular Weight346.15 g/mol
Exact Mass345.93
IUPAC Name[2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate
SMILESO=COc1ccccc1-c1snnc1CI
InChIInChI=1S/C10H7IN2O2S/c11-5-8-10(16-13-12-8)7-3-1-2-4-9(7)15-6-14/h1-4,6H,5H2
InChIKeyGZXAJTGOLCSOEQ-UHFFFAOYSA-N
XLogP2.68
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate?
The IUPAC name of [2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate (CID 174621592) is [2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate.
What is the SMILES notation for [2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate?
The canonical SMILES for [2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate is O=COc1ccccc1-c1snnc1CI.
What is the InChIKey of [2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate?
The InChIKey is GZXAJTGOLCSOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7IN2O2S/c11-5-8-10(16-13-12-8)7-3-1-2-4-9(7)15-6-14/h1-4,6H,5H2.
What are the key properties of [2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate?
[2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate has a molecular weight of 346.15 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(iodomethyl)thiadiazol-5-yl]phenyl] formate is sourced from PubChem (CID 174621592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).