[(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate

C13H17NO3S2 — CID 172715272

IUPAC[(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1CCCCC[C@H]1SSc1ccccn1
InChIInChI=1S/C13H17NO3S2/c15-13(16)17-10-6-2-1-3-7-11(10)18-19-12-8-4-5-9-14-12/h4-5,8-11H,1-3,6-7H2,(H,15,16)/t10-,11-/m1/s1
InChIKeyFTWXFEIEZACCTG-GHMZBOCLSA-N
MW299.42 g/mol
LogP4.22
Rot. Bonds4

About [(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate

[(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate (PubChem CID 172715272) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is [(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate.

Molecular Properties

Compound Name[(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate
PubChem CID172715272
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name[(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1CCCCC[C@H]1SSc1ccccn1
InChIInChI=1S/C13H17NO3S2/c15-13(16)17-10-6-2-1-3-7-11(10)18-19-12-8-4-5-9-14-12/h4-5,8-11H,1-3,6-7H2,(H,15,16)/t10-,11-/m1/s1
InChIKeyFTWXFEIEZACCTG-GHMZBOCLSA-N
XLogP4.22
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate?
The IUPAC name of [(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate (CID 172715272) is [(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate.
What is the SMILES notation for [(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate?
The canonical SMILES for [(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate is O=C(O)O[C@@H]1CCCCC[C@H]1SSc1ccccn1.
What is the InChIKey of [(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate?
The InChIKey is FTWXFEIEZACCTG-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H17NO3S2/c15-13(16)17-10-6-2-1-3-7-11(10)18-19-12-8-4-5-9-14-12/h4-5,8-11H,1-3,6-7H2,(H,15,16)/t10-,11-/m1/s1.
What are the key properties of [(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate?
[(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate has a molecular weight of 299.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(pyridin-2-yldisulfanyl)cycloheptyl] hydrogen carbonate is sourced from PubChem (CID 172715272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).