5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole

C26H28N2OS2 — CID 71290693

IUPAC5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole
SMILESCc1ccc(S(=O)c2nc(-c3ccc(C45CC6CCCC(C4)C(C6)C5)cc3)ns2)cc1
InChIInChI=1S/C26H28N2OS2/c1-17-5-11-23(12-6-17)31(29)25-27-24(28-30-25)19-7-9-22(10-8-19)26-14-18-3-2-4-20(15-26)21(13-18)16-26/h5-12,18,20-21H,2-4,13-16H2,1H3
InChIKeyWDFNIFVTQWAYBJ-UHFFFAOYSA-N
MW448.66 g/mol
LogP6.54
Rot. Bonds4

About 5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole

5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole (PubChem CID 71290693) has the molecular formula C26H28N2OS2 and a molecular weight of 448.66 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole
PubChem CID71290693
Molecular FormulaC26H28N2OS2
Molecular Weight448.66 g/mol
Exact Mass448.16
IUPAC Name5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole
SMILESCc1ccc(S(=O)c2nc(-c3ccc(C45CC6CCCC(C4)C(C6)C5)cc3)ns2)cc1
InChIInChI=1S/C26H28N2OS2/c1-17-5-11-23(12-6-17)31(29)25-27-24(28-30-25)19-7-9-22(10-8-19)26-14-18-3-2-4-20(15-26)21(13-18)16-26/h5-12,18,20-21H,2-4,13-16H2,1H3
InChIKeyWDFNIFVTQWAYBJ-UHFFFAOYSA-N
XLogP6.54
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole?
The IUPAC name of 5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole (CID 71290693) is 5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole is Cc1ccc(S(=O)c2nc(-c3ccc(C45CC6CCCC(C4)C(C6)C5)cc3)ns2)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole?
The InChIKey is WDFNIFVTQWAYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2OS2/c1-17-5-11-23(12-6-17)31(29)25-27-24(28-30-25)19-7-9-22(10-8-19)26-14-18-3-2-4-20(15-26)21(13-18)16-26/h5-12,18,20-21H,2-4,13-16H2,1H3.
What are the key properties of 5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole?
5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole has a molecular weight of 448.66 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfinyl-3-[4-(1-tricyclo[5.3.1.03,9]undecanyl)phenyl]-1,2,4-thiadiazole is sourced from PubChem (CID 71290693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).