3-chloro-4-hexoxy-1,2,5-thiadiazole

C8H13ClN2OS — CID 10775325

IUPAC3-chloro-4-hexoxy-1,2,5-thiadiazole
SMILESCCCCCCOc1nsnc1Cl
InChIInChI=1S/C8H13ClN2OS/c1-2-3-4-5-6-12-8-7(9)10-13-11-8/h2-6H2,1H3
InChIKeyPGNAJARFFVITCJ-UHFFFAOYSA-N
MW220.72 g/mol
LogP3.15
Rot. Bonds6

About 3-chloro-4-hexoxy-1,2,5-thiadiazole

3-chloro-4-hexoxy-1,2,5-thiadiazole (PubChem CID 10775325) has the molecular formula C8H13ClN2OS and a molecular weight of 220.72 g/mol. Its IUPAC name is 3-chloro-4-hexoxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-hexoxy-1,2,5-thiadiazole
PubChem CID10775325
Molecular FormulaC8H13ClN2OS
Molecular Weight220.72 g/mol
Exact Mass220.04
IUPAC Name3-chloro-4-hexoxy-1,2,5-thiadiazole
SMILESCCCCCCOc1nsnc1Cl
InChIInChI=1S/C8H13ClN2OS/c1-2-3-4-5-6-12-8-7(9)10-13-11-8/h2-6H2,1H3
InChIKeyPGNAJARFFVITCJ-UHFFFAOYSA-N
XLogP3.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.72
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hexoxy-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-hexoxy-1,2,5-thiadiazole (CID 10775325) is 3-chloro-4-hexoxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-hexoxy-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-hexoxy-1,2,5-thiadiazole is CCCCCCOc1nsnc1Cl.
What is the InChIKey of 3-chloro-4-hexoxy-1,2,5-thiadiazole?
The InChIKey is PGNAJARFFVITCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2OS/c1-2-3-4-5-6-12-8-7(9)10-13-11-8/h2-6H2,1H3.
What are the key properties of 3-chloro-4-hexoxy-1,2,5-thiadiazole?
3-chloro-4-hexoxy-1,2,5-thiadiazole has a molecular weight of 220.72 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hexoxy-1,2,5-thiadiazole is sourced from PubChem (CID 10775325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).