3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide

C10H9NOS2 — CID 70462367

IUPAC3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide
SMILESC1=C[NH+]2C=CSC2=c2sccc2=C1.[OH-]
InChIInChI=1S/C10H7NS2.H2O/c1-2-8-3-6-12-9(8)10-11(4-1)5-7-13-10;/h1-7H;1H2
InChIKeyXJOBPTQRJOLZRV-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.05
Rot. Bonds

About 3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide

3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide (PubChem CID 70462367) has the molecular formula C10H9NOS2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide.

Molecular Properties

Compound Name3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide
PubChem CID70462367
Molecular FormulaC10H9NOS2
Molecular Weight223.32 g/mol
Exact Mass223.01
IUPAC Name3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide
SMILESC1=C[NH+]2C=CSC2=c2sccc2=C1.[OH-]
InChIInChI=1S/C10H7NS2.H2O/c1-2-8-3-6-12-9(8)10-11(4-1)5-7-13-10;/h1-7H;1H2
InChIKeyXJOBPTQRJOLZRV-UHFFFAOYSA-N
XLogP0.05
TPSA34.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide?
The IUPAC name of 3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide (CID 70462367) is 3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide.
What is the SMILES notation for 3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide?
The canonical SMILES for 3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide is C1=C[NH+]2C=CSC2=c2sccc2=C1.[OH-].
What is the InChIKey of 3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide?
The InChIKey is XJOBPTQRJOLZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS2.H2O/c1-2-8-3-6-12-9(8)10-11(4-1)5-7-13-10;/h1-7H;1H2.
What are the key properties of 3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide?
3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide has a molecular weight of 223.32 g/mol, XLogP of 0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dithia-6-azoniatricyclo[8.3.0.02,6]trideca-1,4,7,9,11-pentaene hydroxide is sourced from PubChem (CID 70462367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).