[1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate

C5H5ClN2O2S — CID 174926101

IUPAC[1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate
SMILESO=COC(Cl)Cc1nncs1
InChIInChI=1S/C5H5ClN2O2S/c6-4(10-3-9)1-5-8-7-2-11-5/h2-4H,1H2
InChIKeyVQKCQFJOHIBOTC-UHFFFAOYSA-N
MW192.63 g/mol
LogP0.82
Rot. Bonds4

About [1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate

[1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate (PubChem CID 174926101) has the molecular formula C5H5ClN2O2S and a molecular weight of 192.63 g/mol. Its IUPAC name is [1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate.

Molecular Properties

Compound Name[1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate
PubChem CID174926101
Molecular FormulaC5H5ClN2O2S
Molecular Weight192.63 g/mol
Exact Mass191.98
IUPAC Name[1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate
SMILESO=COC(Cl)Cc1nncs1
InChIInChI=1S/C5H5ClN2O2S/c6-4(10-3-9)1-5-8-7-2-11-5/h2-4H,1H2
InChIKeyVQKCQFJOHIBOTC-UHFFFAOYSA-N
XLogP0.82
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.63
LogP ≤ 50.82
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'}

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate?
The IUPAC name of [1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate (CID 174926101) is [1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate.
What is the SMILES notation for [1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate?
The canonical SMILES for [1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate is O=COC(Cl)Cc1nncs1.
What is the InChIKey of [1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate?
The InChIKey is VQKCQFJOHIBOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O2S/c6-4(10-3-9)1-5-8-7-2-11-5/h2-4H,1H2.
What are the key properties of [1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate?
[1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate has a molecular weight of 192.63 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-2-(1,3,4-thiadiazol-2-yl)ethyl] formate is sourced from PubChem (CID 174926101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).