2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole

C11H12N2OS2 — CID 790860

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCOc1ccc(CSc2nnc(C)s2)cc1
InChIInChI=1S/C11H12N2OS2/c1-8-12-13-11(16-8)15-7-9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3
InChIKeyHMCCHVYNMLLOOK-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.15
Rot. Bonds4

About 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole

2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 790860) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID790860
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCOc1ccc(CSc2nnc(C)s2)cc1
InChIInChI=1S/C11H12N2OS2/c1-8-12-13-11(16-8)15-7-9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3
InChIKeyHMCCHVYNMLLOOK-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 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 790860) is 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole is COc1ccc(CSc2nnc(C)s2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is HMCCHVYNMLLOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-8-12-13-11(16-8)15-7-9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-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 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 790860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).