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

C15H22BN5OS — CID 155724321

IUPAC10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine
SMILESCCCSNC1CCC1.OB1NN=Cc2c1cnc1[nH]ccc21
InChIInChI=1S/C8H7BN4O.C7H15NS/c14-9-7-4-11-8-5(1-2-10-8)6(7)3-12-13-9;1-2-6-9-8-7-4-3-5-7/h1-4,13-14H,(H,10,11);7-8H,2-6H2,1H3
InChIKeyGECJJQBFYRFBKT-UHFFFAOYSA-N
MW331.25 g/mol
LogP1.37
Rot. Bonds4

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

10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine (PubChem CID 155724321) has the molecular formula C15H22BN5OS and a molecular weight of 331.25 g/mol. Its IUPAC name is 10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine.

Molecular Properties

Compound Name10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine
PubChem CID155724321
Molecular FormulaC15H22BN5OS
Molecular Weight331.25 g/mol
Exact Mass331.16
IUPAC Name10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine
SMILESCCCSNC1CCC1.OB1NN=Cc2c1cnc1[nH]ccc21
InChIInChI=1S/C8H7BN4O.C7H15NS/c14-9-7-4-11-8-5(1-2-10-8)6(7)3-12-13-9;1-2-6-9-8-7-4-3-5-7/h1-4,13-14H,(H,10,11);7-8H,2-6H2,1H3
InChIKeyGECJJQBFYRFBKT-UHFFFAOYSA-N
XLogP1.37
TPSA85.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine?
The IUPAC name of 10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine (CID 155724321) is 10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine.
What is the SMILES notation for 10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine?
The canonical SMILES for 10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine is CCCSNC1CCC1.OB1NN=Cc2c1cnc1[nH]ccc21.
What is the InChIKey of 10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine?
The InChIKey is GECJJQBFYRFBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BN4O.C7H15NS/c14-9-7-4-11-8-5(1-2-10-8)6(7)3-12-13-9;1-2-6-9-8-7-4-3-5-7/h1-4,13-14H,(H,10,11);7-8H,2-6H2,1H3.
What are the key properties of 10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine?
10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine has a molecular weight of 331.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine is sourced from PubChem (CID 155724321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).