N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

C15H22BN5O2S — CID 155724141

IUPACN-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
SMILESCCCS(=O)NC1CCC1.OB1NN=Cc2c1cnc1[nH]ccc21
InChIInChI=1S/C8H7BN4O.C7H15NOS/c14-9-7-4-11-8-5(1-2-10-8)6(7)3-12-13-9;1-2-6-10(9)8-7-4-3-5-7/h1-4,13-14H,(H,10,11);7-8H,2-6H2,1H3
InChIKeyAGKGPJPEYLYLKA-UHFFFAOYSA-N
MW347.25 g/mol
LogP0.39
Rot. Bonds4

About N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (PubChem CID 155724141) has the molecular formula C15H22BN5O2S and a molecular weight of 347.25 g/mol. Its IUPAC name is N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.

Molecular Properties

Compound NameN-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
PubChem CID155724141
Molecular FormulaC15H22BN5O2S
Molecular Weight347.25 g/mol
Exact Mass347.16
IUPAC NameN-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
SMILESCCCS(=O)NC1CCC1.OB1NN=Cc2c1cnc1[nH]ccc21
InChIInChI=1S/C8H7BN4O.C7H15NOS/c14-9-7-4-11-8-5(1-2-10-8)6(7)3-12-13-9;1-2-6-10(9)8-7-4-3-5-7/h1-4,13-14H,(H,10,11);7-8H,2-6H2,1H3
InChIKeyAGKGPJPEYLYLKA-UHFFFAOYSA-N
XLogP0.39
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The IUPAC name of N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (CID 155724141) is N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.
What is the SMILES notation for N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The canonical SMILES for N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is CCCS(=O)NC1CCC1.OB1NN=Cc2c1cnc1[nH]ccc21.
What is the InChIKey of N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The InChIKey is AGKGPJPEYLYLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BN4O.C7H15NOS/c14-9-7-4-11-8-5(1-2-10-8)6(7)3-12-13-9;1-2-6-10(9)8-7-4-3-5-7/h1-4,13-14H,(H,10,11);7-8H,2-6H2,1H3.
What are the key properties of N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene has a molecular weight of 347.25 g/mol, XLogP of 0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is sourced from PubChem (CID 155724141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).