2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole

C6H9ClN2OS2 — CID 80607692

IUPAC2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole
SMILESCOCCSCc1nnc(Cl)s1
InChIInChI=1S/C6H9ClN2OS2/c1-10-2-3-11-4-5-8-9-6(7)12-5/h2-4H2,1H3
InChIKeyREHMEULWHLQKOV-UHFFFAOYSA-N
MW224.74 g/mol
LogP2.07
Rot. Bonds5

About 2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole

2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole (PubChem CID 80607692) has the molecular formula C6H9ClN2OS2 and a molecular weight of 224.74 g/mol. Its IUPAC name is 2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole
PubChem CID80607692
Molecular FormulaC6H9ClN2OS2
Molecular Weight224.74 g/mol
Exact Mass223.98
IUPAC Name2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole
SMILESCOCCSCc1nnc(Cl)s1
InChIInChI=1S/C6H9ClN2OS2/c1-10-2-3-11-4-5-8-9-6(7)12-5/h2-4H2,1H3
InChIKeyREHMEULWHLQKOV-UHFFFAOYSA-N
XLogP2.07
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.74
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole (CID 80607692) is 2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole is COCCSCc1nnc(Cl)s1.
What is the InChIKey of 2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole?
The InChIKey is REHMEULWHLQKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2OS2/c1-10-2-3-11-4-5-8-9-6(7)12-5/h2-4H2,1H3.
What are the key properties of 2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole?
2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole has a molecular weight of 224.74 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-methoxyethylsulfanylmethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 80607692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).