methyl benzotriazole-1-carbodithioate

C8H7N3S2 — CID 3829264

IUPACmethyl benzotriazole-1-carbodithioate
SMILESCSC(=S)n1nnc2ccccc21
InChIInChI=1S/C8H7N3S2/c1-13-8(12)11-7-5-3-2-4-6(7)9-10-11/h2-5H,1H3
InChIKeyWYALIHHUPLUSHB-UHFFFAOYSA-N
MW209.30 g/mol
LogP1.93
Rot. Bonds

About methyl benzotriazole-1-carbodithioate

methyl benzotriazole-1-carbodithioate (PubChem CID 3829264) has the molecular formula C8H7N3S2 and a molecular weight of 209.30 g/mol. Its IUPAC name is methyl benzotriazole-1-carbodithioate.

Molecular Properties

Compound Namemethyl benzotriazole-1-carbodithioate
PubChem CID3829264
Molecular FormulaC8H7N3S2
Molecular Weight209.30 g/mol
Exact Mass209.01
IUPAC Namemethyl benzotriazole-1-carbodithioate
SMILESCSC(=S)n1nnc2ccccc21
InChIInChI=1S/C8H7N3S2/c1-13-8(12)11-7-5-3-2-4-6(7)9-10-11/h2-5H,1H3
InChIKeyWYALIHHUPLUSHB-UHFFFAOYSA-N
XLogP1.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl benzotriazole-1-carbodithioate?
The IUPAC name of methyl benzotriazole-1-carbodithioate (CID 3829264) is methyl benzotriazole-1-carbodithioate.
What is the SMILES notation for methyl benzotriazole-1-carbodithioate?
The canonical SMILES for methyl benzotriazole-1-carbodithioate is CSC(=S)n1nnc2ccccc21.
What is the InChIKey of methyl benzotriazole-1-carbodithioate?
The InChIKey is WYALIHHUPLUSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S2/c1-13-8(12)11-7-5-3-2-4-6(7)9-10-11/h2-5H,1H3.
What are the key properties of methyl benzotriazole-1-carbodithioate?
methyl benzotriazole-1-carbodithioate has a molecular weight of 209.30 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzotriazole-1-carbodithioate is sourced from PubChem (CID 3829264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).