5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione

C14H20N2OS2Si — CID 46224387

IUPAC5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C14H20N2OS2Si/c1-14(2,3)20(4,5)17-11-8-6-10(7-9-11)12-15-16-13(18)19-12/h6-9H,1-5H3,(H,16,18)
InChIKeyCMLJMCBEQZOTNY-UHFFFAOYSA-N
MW324.55 g/mol
LogP5.25
Rot. Bonds3

About 5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione

5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 46224387) has the molecular formula C14H20N2OS2Si and a molecular weight of 324.55 g/mol. Its IUPAC name is 5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID46224387
Molecular FormulaC14H20N2OS2Si
Molecular Weight324.55 g/mol
Exact Mass324.08
IUPAC Name5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C14H20N2OS2Si/c1-14(2,3)20(4,5)17-11-8-6-10(7-9-11)12-15-16-13(18)19-12/h6-9H,1-5H3,(H,16,18)
InChIKeyCMLJMCBEQZOTNY-UHFFFAOYSA-N
XLogP5.25
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione (CID 46224387) is 5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione is CC(C)(C)[Si](C)(C)Oc1ccc(-c2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is CMLJMCBEQZOTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS2Si/c1-14(2,3)20(4,5)17-11-8-6-10(7-9-11)12-15-16-13(18)19-12/h6-9H,1-5H3,(H,16,18).
What are the key properties of 5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione?
5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 324.55 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 46224387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).