tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane

C22H21N9S — CID 146336808

IUPACtris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane
SMILESCC(C)(C)S(n1nnc2ccccc21)(n1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C22H21N9S/c1-22(2,3)32(29-19-13-7-4-10-16(19)23-26-29,30-20-14-8-5-11-17(20)24-27-30)31-21-15-9-6-12-18(21)25-28-31/h4-15H,1-3H3
InChIKeyJGEBNECDVCQRNC-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.21
Rot. Bonds3

About tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane

tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane (PubChem CID 146336808) has the molecular formula C22H21N9S and a molecular weight of 443.54 g/mol. Its IUPAC name is tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane.

Molecular Properties

Compound Nametris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane
PubChem CID146336808
Molecular FormulaC22H21N9S
Molecular Weight443.54 g/mol
Exact Mass443.16
IUPAC Nametris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane
SMILESCC(C)(C)S(n1nnc2ccccc21)(n1nnc2ccccc21)n1nnc2ccccc21
InChIInChI=1S/C22H21N9S/c1-22(2,3)32(29-19-13-7-4-10-16(19)23-26-29,30-20-14-8-5-11-17(20)24-27-30)31-21-15-9-6-12-18(21)25-28-31/h4-15H,1-3H3
InChIKeyJGEBNECDVCQRNC-UHFFFAOYSA-N
XLogP4.21
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane?
The IUPAC name of tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane (CID 146336808) is tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane.
What is the SMILES notation for tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane?
The canonical SMILES for tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane is CC(C)(C)S(n1nnc2ccccc21)(n1nnc2ccccc21)n1nnc2ccccc21.
What is the InChIKey of tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane?
The InChIKey is JGEBNECDVCQRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9S/c1-22(2,3)32(29-19-13-7-4-10-16(19)23-26-29,30-20-14-8-5-11-17(20)24-27-30)31-21-15-9-6-12-18(21)25-28-31/h4-15H,1-3H3.
What are the key properties of tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane?
tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane has a molecular weight of 443.54 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzotriazol-1-yl)-tert-butyl-λ4-sulfane is sourced from PubChem (CID 146336808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).