3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole

C16H20N2O2S2 — CID 122145360

IUPAC3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESCSc1ccc(CSCc2noc(C3CCOCC3)n2)cc1
InChIInChI=1S/C16H20N2O2S2/c1-21-14-4-2-12(3-5-14)10-22-11-15-17-16(20-18-15)13-6-8-19-9-7-13/h2-5,13H,6-11H2,1H3
InChIKeyIAJHVBUHGGGPLL-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.12
Rot. Bonds6

About 3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole

3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole (PubChem CID 122145360) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
PubChem CID122145360
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESCSc1ccc(CSCc2noc(C3CCOCC3)n2)cc1
InChIInChI=1S/C16H20N2O2S2/c1-21-14-4-2-12(3-5-14)10-22-11-15-17-16(20-18-15)13-6-8-19-9-7-13/h2-5,13H,6-11H2,1H3
InChIKeyIAJHVBUHGGGPLL-UHFFFAOYSA-N
XLogP4.12
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole (CID 122145360) is 3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole is CSc1ccc(CSCc2noc(C3CCOCC3)n2)cc1.
What is the InChIKey of 3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
The InChIKey is IAJHVBUHGGGPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-21-14-4-2-12(3-5-14)10-22-11-15-17-16(20-18-15)13-6-8-19-9-7-13/h2-5,13H,6-11H2,1H3.
What are the key properties of 3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole?
3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole has a molecular weight of 336.48 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylphenyl)methylsulfanylmethyl]-5-(oxan-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 122145360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).