2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

C9H8ClN3S3 — CID 79037541

IUPAC2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCc2cccc(Cl)n2)s1
InChIInChI=1S/C9H8ClN3S3/c1-14-8-12-13-9(16-8)15-5-6-3-2-4-7(10)11-6/h2-4H,5H2,1H3
InChIKeyLCOACEAGSBQGKZ-UHFFFAOYSA-N
MW289.84 g/mol
LogP3.60
Rot. Bonds4

About 2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 79037541) has the molecular formula C9H8ClN3S3 and a molecular weight of 289.84 g/mol. Its IUPAC name is 2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID79037541
Molecular FormulaC9H8ClN3S3
Molecular Weight289.84 g/mol
Exact Mass288.96
IUPAC Name2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCc2cccc(Cl)n2)s1
InChIInChI=1S/C9H8ClN3S3/c1-14-8-12-13-9(16-8)15-5-6-3-2-4-7(10)11-6/h2-4H,5H2,1H3
InChIKeyLCOACEAGSBQGKZ-UHFFFAOYSA-N
XLogP3.60
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.84
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (CID 79037541) is 2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(SCc2cccc(Cl)n2)s1.
What is the InChIKey of 2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is LCOACEAGSBQGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S3/c1-14-8-12-13-9(16-8)15-5-6-3-2-4-7(10)11-6/h2-4H,5H2,1H3.
What are the key properties of 2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 289.84 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-pyridinyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 79037541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).