3-chloropropyl thiadiazole-5-carboxylate

C6H7ClN2O2S — CID 141295041

IUPAC3-chloropropyl thiadiazole-5-carboxylate
SMILESO=C(OCCCCl)c1cnns1
InChIInChI=1S/C6H7ClN2O2S/c7-2-1-3-11-6(10)5-4-8-9-12-5/h4H,1-3H2
InChIKeyGECUSPGFNJQABB-UHFFFAOYSA-N
MW206.65 g/mol
LogP1.32
Rot. Bonds4

About 3-chloropropyl thiadiazole-5-carboxylate

3-chloropropyl thiadiazole-5-carboxylate (PubChem CID 141295041) has the molecular formula C6H7ClN2O2S and a molecular weight of 206.65 g/mol. Its IUPAC name is 3-chloropropyl thiadiazole-5-carboxylate.

Molecular Properties

Compound Name3-chloropropyl thiadiazole-5-carboxylate
PubChem CID141295041
Molecular FormulaC6H7ClN2O2S
Molecular Weight206.65 g/mol
Exact Mass205.99
IUPAC Name3-chloropropyl thiadiazole-5-carboxylate
SMILESO=C(OCCCCl)c1cnns1
InChIInChI=1S/C6H7ClN2O2S/c7-2-1-3-11-6(10)5-4-8-9-12-5/h4H,1-3H2
InChIKeyGECUSPGFNJQABB-UHFFFAOYSA-N
XLogP1.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl thiadiazole-5-carboxylate?
The IUPAC name of 3-chloropropyl thiadiazole-5-carboxylate (CID 141295041) is 3-chloropropyl thiadiazole-5-carboxylate.
What is the SMILES notation for 3-chloropropyl thiadiazole-5-carboxylate?
The canonical SMILES for 3-chloropropyl thiadiazole-5-carboxylate is O=C(OCCCCl)c1cnns1.
What is the InChIKey of 3-chloropropyl thiadiazole-5-carboxylate?
The InChIKey is GECUSPGFNJQABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2S/c7-2-1-3-11-6(10)5-4-8-9-12-5/h4H,1-3H2.
What are the key properties of 3-chloropropyl thiadiazole-5-carboxylate?
3-chloropropyl thiadiazole-5-carboxylate has a molecular weight of 206.65 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl thiadiazole-5-carboxylate is sourced from PubChem (CID 141295041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).