bis(benzotriazol-1-yl) butanebis(dithioate)

C16H12N6S4 — CID 134115843

IUPACbis(benzotriazol-1-yl) butanebis(dithioate)
SMILESS=C(CCC(=S)Sn1nnc2ccccc21)Sn1nnc2ccccc21
InChIInChI=1S/C16H12N6S4/c23-15(25-21-13-7-3-1-5-11(13)17-19-21)9-10-16(24)26-22-14-8-4-2-6-12(14)18-20-22/h1-8H,9-10H2
InChIKeyYUOALRGPHROFII-UHFFFAOYSA-N
MW416.58 g/mol
LogP4.30
Rot. Bonds5

About bis(benzotriazol-1-yl) butanebis(dithioate)

bis(benzotriazol-1-yl) butanebis(dithioate) (PubChem CID 134115843) has the molecular formula C16H12N6S4 and a molecular weight of 416.58 g/mol. Its IUPAC name is bis(benzotriazol-1-yl) butanebis(dithioate).

Molecular Properties

Compound Namebis(benzotriazol-1-yl) butanebis(dithioate)
PubChem CID134115843
Molecular FormulaC16H12N6S4
Molecular Weight416.58 g/mol
Exact Mass416.00
IUPAC Namebis(benzotriazol-1-yl) butanebis(dithioate)
SMILESS=C(CCC(=S)Sn1nnc2ccccc21)Sn1nnc2ccccc21
InChIInChI=1S/C16H12N6S4/c23-15(25-21-13-7-3-1-5-11(13)17-19-21)9-10-16(24)26-22-14-8-4-2-6-12(14)18-20-22/h1-8H,9-10H2
InChIKeyYUOALRGPHROFII-UHFFFAOYSA-N
XLogP4.30
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylprop-1-enylsulfanyl)benzotriazole
CID 129213352
N-butylbenzotriazole-1-carbothioamide
CID 26793399
1-(4-fluorophenyl)sulfanylbenzotriazole
CID 26794753
argon;1-hydroxybenzotriazole
CID 87516361
2-(benzotriazol-1-yl)-2,2-difluoroethanol
CID 118312748
N-(2-phenylethyl)benzotriazole-1-carbothioamide
CID 23624596
N-butyl-N-methylbenzotriazole-1-carbothioamide
CID 11507058
ethyl N-[1-(benzotriazol-1-yl)butyl]-N-methylcarbamodithioate
CID 44890355
tris(benzotriazol-1-yl)borane
CID 101187740
N-ethylbenzotriazol-1-amine
CID 89402621
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
N-[1-(benzotriazol-1-yl)butyl]aniline
CID 14661999

Frequently Asked Questions

What is the IUPAC name of bis(benzotriazol-1-yl) butanebis(dithioate)?
The IUPAC name of bis(benzotriazol-1-yl) butanebis(dithioate) (CID 134115843) is bis(benzotriazol-1-yl) butanebis(dithioate).
What is the SMILES notation for bis(benzotriazol-1-yl) butanebis(dithioate)?
The canonical SMILES for bis(benzotriazol-1-yl) butanebis(dithioate) is S=C(CCC(=S)Sn1nnc2ccccc21)Sn1nnc2ccccc21.
What is the InChIKey of bis(benzotriazol-1-yl) butanebis(dithioate)?
The InChIKey is YUOALRGPHROFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6S4/c23-15(25-21-13-7-3-1-5-11(13)17-19-21)9-10-16(24)26-22-14-8-4-2-6-12(14)18-20-22/h1-8H,9-10H2.
What are the key properties of bis(benzotriazol-1-yl) butanebis(dithioate)?
bis(benzotriazol-1-yl) butanebis(dithioate) has a molecular weight of 416.58 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzotriazol-1-yl) butanebis(dithioate) is sourced from PubChem (CID 134115843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).