S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine

C12H16N4S — CID 87315634

IUPACS-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine
SMILESNSC1(n2nc3ccccc3n2)CCCCC1
InChIInChI=1S/C12H16N4S/c13-17-12(8-4-1-5-9-12)16-14-10-6-2-3-7-11(10)15-16/h2-3,6-7H,1,4-5,8-9,13H2
InChIKeyJOWCJRIUUGTOCG-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.66
Rot. Bonds2

About S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine

S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine (PubChem CID 87315634) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine
PubChem CID87315634
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC NameS-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine
SMILESNSC1(n2nc3ccccc3n2)CCCCC1
InChIInChI=1S/C12H16N4S/c13-17-12(8-4-1-5-9-12)16-14-10-6-2-3-7-11(10)15-16/h2-3,6-7H,1,4-5,8-9,13H2
InChIKeyJOWCJRIUUGTOCG-UHFFFAOYSA-N
XLogP2.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine?
The IUPAC name of S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine (CID 87315634) is S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine.
What is the SMILES notation for S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine?
The canonical SMILES for S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine is NSC1(n2nc3ccccc3n2)CCCCC1.
What is the InChIKey of S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine?
The InChIKey is JOWCJRIUUGTOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c13-17-12(8-4-1-5-9-12)16-14-10-6-2-3-7-11(10)15-16/h2-3,6-7H,1,4-5,8-9,13H2.
What are the key properties of S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine?
S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine has a molecular weight of 248.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(benzotriazol-2-yl)cyclohexyl]thiohydroxylamine is sourced from PubChem (CID 87315634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).