5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole

C11H12N2OS2 — CID 141087782

IUPAC5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole
SMILESCOc1nc(SCc2ccc(C)cc2)ns1
InChIInChI=1S/C11H12N2OS2/c1-8-3-5-9(6-4-8)7-15-10-12-11(14-2)16-13-10/h3-6H,7H2,1-2H3
InChIKeySXZBQFJJVSVLBE-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.15
Rot. Bonds4

About 5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole

5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole (PubChem CID 141087782) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole
PubChem CID141087782
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole
SMILESCOc1nc(SCc2ccc(C)cc2)ns1
InChIInChI=1S/C11H12N2OS2/c1-8-3-5-9(6-4-8)7-15-10-12-11(14-2)16-13-10/h3-6H,7H2,1-2H3
InChIKeySXZBQFJJVSVLBE-UHFFFAOYSA-N
XLogP3.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole?
The IUPAC name of 5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole (CID 141087782) is 5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole is COc1nc(SCc2ccc(C)cc2)ns1.
What is the InChIKey of 5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole?
The InChIKey is SXZBQFJJVSVLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-8-3-5-9(6-4-8)7-15-10-12-11(14-2)16-13-10/h3-6H,7H2,1-2H3.
What are the key properties of 5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole?
5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole has a molecular weight of 252.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-thiadiazole is sourced from PubChem (CID 141087782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).