5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione

C18H26N2OS2 — CID 10315901

IUPAC5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)c1cc(CCc2n[nH]c(=S)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H26N2OS2/c1-17(2,3)12-9-11(7-8-14-19-20-16(22)23-14)10-13(15(12)21)18(4,5)6/h9-10,21H,7-8H2,1-6H3,(H,20,22)
InChIKeyGXIKDDGEIQATSP-UHFFFAOYSA-N
MW350.55 g/mol
LogP5.29
Rot. Bonds3

About 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione

5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 10315901) has the molecular formula C18H26N2OS2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID10315901
Molecular FormulaC18H26N2OS2
Molecular Weight350.55 g/mol
Exact Mass350.15
IUPAC Name5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)c1cc(CCc2n[nH]c(=S)s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H26N2OS2/c1-17(2,3)12-9-11(7-8-14-19-20-16(22)23-14)10-13(15(12)21)18(4,5)6/h9-10,21H,7-8H2,1-6H3,(H,20,22)
InChIKeyGXIKDDGEIQATSP-UHFFFAOYSA-N
XLogP5.29
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione (CID 10315901) is 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione is CC(C)(C)c1cc(CCc2n[nH]c(=S)s2)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is GXIKDDGEIQATSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS2/c1-17(2,3)12-9-11(7-8-14-19-20-16(22)23-14)10-13(15(12)21)18(4,5)6/h9-10,21H,7-8H2,1-6H3,(H,20,22).
What are the key properties of 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione?
5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 350.55 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 10315901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).