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

C9H7Cl2N3S2 — CID 116519698

IUPAC5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(SCc2cnc(Cl)cc2Cl)n1
InChIInChI=1S/C9H7Cl2N3S2/c1-5-13-9(16-14-5)15-4-6-3-12-8(11)2-7(6)10/h2-3H,4H2,1H3
InChIKeyCTGUBQXMWSSMEY-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.84
Rot. Bonds3

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

5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole (PubChem CID 116519698) has the molecular formula C9H7Cl2N3S2 and a molecular weight of 292.22 g/mol. Its IUPAC name is 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
PubChem CID116519698
Molecular FormulaC9H7Cl2N3S2
Molecular Weight292.22 g/mol
Exact Mass290.95
IUPAC Name5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(SCc2cnc(Cl)cc2Cl)n1
InChIInChI=1S/C9H7Cl2N3S2/c1-5-13-9(16-14-5)15-4-6-3-12-8(11)2-7(6)10/h2-3H,4H2,1H3
InChIKeyCTGUBQXMWSSMEY-UHFFFAOYSA-N
XLogP3.84
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole (CID 116519698) is 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole is Cc1nsc(SCc2cnc(Cl)cc2Cl)n1.
What is the InChIKey of 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is CTGUBQXMWSSMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3S2/c1-5-13-9(16-14-5)15-4-6-3-12-8(11)2-7(6)10/h2-3H,4H2,1H3.
What are the key properties of 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole?
5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 292.22 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 116519698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).