2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium

C21H35N3O2S2 — CID 3037017

IUPAC2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium
SMILESCC(C)(C)c1cc(-c2n[nH]c(=S)s2)cc(C(C)(C)C)c1[O-].C[N+](C)(C)CCO
InChIInChI=1S/C16H22N2OS2.C5H14NO/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6;1-6(2,3)4-5-7/h7-8,19H,1-6H3,(H,18,20);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyBIZSVVIRPJXFOI-UHFFFAOYSA-M
MW425.66 g/mol
LogP4.22
Rot. Bonds3

About 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium

2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 3037017) has the molecular formula C21H35N3O2S2 and a molecular weight of 425.66 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium
PubChem CID3037017
Molecular FormulaC21H35N3O2S2
Molecular Weight425.66 g/mol
Exact Mass425.22
IUPAC Name2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium
SMILESCC(C)(C)c1cc(-c2n[nH]c(=S)s2)cc(C(C)(C)C)c1[O-].C[N+](C)(C)CCO
InChIInChI=1S/C16H22N2OS2.C5H14NO/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6;1-6(2,3)4-5-7/h7-8,19H,1-6H3,(H,18,20);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyBIZSVVIRPJXFOI-UHFFFAOYSA-M
XLogP4.22
TPSA71.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium (CID 3037017) is 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium is CC(C)(C)c1cc(-c2n[nH]c(=S)s2)cc(C(C)(C)C)c1[O-].C[N+](C)(C)CCO.
What is the InChIKey of 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is BIZSVVIRPJXFOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N2OS2.C5H14NO/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6;1-6(2,3)4-5-7/h7-8,19H,1-6H3,(H,18,20);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium?
2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 425.66 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenolate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 3037017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).