benzotriazol-1-yl sulfanyl carbonate

C7H5N3O3S — CID 135280821

IUPACbenzotriazol-1-yl sulfanyl carbonate
SMILESO=C(OS)On1nnc2ccccc21
InChIInChI=1S/C7H5N3O3S/c11-7(13-14)12-10-6-4-2-1-3-5(6)8-9-10/h1-4,14H
InChIKeyORWKNOCHEHPESH-UHFFFAOYSA-N
MW211.20 g/mol
LogP0.84
Rot. Bonds1

About benzotriazol-1-yl sulfanyl carbonate

benzotriazol-1-yl sulfanyl carbonate (PubChem CID 135280821) has the molecular formula C7H5N3O3S and a molecular weight of 211.20 g/mol. Its IUPAC name is benzotriazol-1-yl sulfanyl carbonate.

Molecular Properties

Compound Namebenzotriazol-1-yl sulfanyl carbonate
PubChem CID135280821
Molecular FormulaC7H5N3O3S
Molecular Weight211.20 g/mol
Exact Mass211.01
IUPAC Namebenzotriazol-1-yl sulfanyl carbonate
SMILESO=C(OS)On1nnc2ccccc21
InChIInChI=1S/C7H5N3O3S/c11-7(13-14)12-10-6-4-2-1-3-5(6)8-9-10/h1-4,14H
InChIKeyORWKNOCHEHPESH-UHFFFAOYSA-N
XLogP0.84
TPSA66.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998
benzotriazol-1-yl 2-acetamidoacetate
CID 11322253
benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
benzotriazol-1-yl 3-methylbutyl carbonate
CID 91380083
bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate
CID 10718031
benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate
CID 163691874
benzotriazol-1-yl 2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyethyl carbonate
CID 89412055
benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate
CID 142333112
benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate
CID 87429519
methane;1-methoxybenzotriazole
CID 161160564
(1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate
CID 102387166
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl sulfanyl carbonate?
The IUPAC name of benzotriazol-1-yl sulfanyl carbonate (CID 135280821) is benzotriazol-1-yl sulfanyl carbonate.
What is the SMILES notation for benzotriazol-1-yl sulfanyl carbonate?
The canonical SMILES for benzotriazol-1-yl sulfanyl carbonate is O=C(OS)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl sulfanyl carbonate?
The InChIKey is ORWKNOCHEHPESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3S/c11-7(13-14)12-10-6-4-2-1-3-5(6)8-9-10/h1-4,14H.
What are the key properties of benzotriazol-1-yl sulfanyl carbonate?
benzotriazol-1-yl sulfanyl carbonate has a molecular weight of 211.20 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl sulfanyl carbonate is sourced from PubChem (CID 135280821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).