3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole

C5H3ClN2OS — CID 43808081

IUPAC3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole
SMILESC#CCOc1nsnc1Cl
InChIInChI=1S/C5H3ClN2OS/c1-2-3-9-5-4(6)7-10-8-5/h1H,3H2
InChIKeyLWJPYRFOSYZGKP-UHFFFAOYSA-N
MW174.61 g/mol
LogP1.20
Rot. Bonds2

About 3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole

3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole (PubChem CID 43808081) has the molecular formula C5H3ClN2OS and a molecular weight of 174.61 g/mol. Its IUPAC name is 3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole
PubChem CID43808081
Molecular FormulaC5H3ClN2OS
Molecular Weight174.61 g/mol
Exact Mass173.97
IUPAC Name3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole
SMILESC#CCOc1nsnc1Cl
InChIInChI=1S/C5H3ClN2OS/c1-2-3-9-5-4(6)7-10-8-5/h1H,3H2
InChIKeyLWJPYRFOSYZGKP-UHFFFAOYSA-N
XLogP1.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.61
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole (CID 43808081) is 3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole is C#CCOc1nsnc1Cl.
What is the InChIKey of 3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole?
The InChIKey is LWJPYRFOSYZGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2OS/c1-2-3-9-5-4(6)7-10-8-5/h1H,3H2.
What are the key properties of 3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole?
3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole has a molecular weight of 174.61 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-prop-2-ynoxy-1,2,5-thiadiazole is sourced from PubChem (CID 43808081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).