3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine

C11H17NS2 — CID 134275155

IUPAC3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine
SMILESCC(C)SSC1=CC=CC(C)(C)C=N1
InChIInChI=1S/C11H17NS2/c1-9(2)13-14-10-6-5-7-11(3,4)8-12-10/h5-9H,1-4H3
InChIKeyXRQBTXORIVLRDM-UHFFFAOYSA-N
MW227.40 g/mol
LogP4.28
Rot. Bonds3

About 3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine

3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine (PubChem CID 134275155) has the molecular formula C11H17NS2 and a molecular weight of 227.40 g/mol. Its IUPAC name is 3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine.

Molecular Properties

Compound Name3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine
PubChem CID134275155
Molecular FormulaC11H17NS2
Molecular Weight227.40 g/mol
Exact Mass227.08
IUPAC Name3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine
SMILESCC(C)SSC1=CC=CC(C)(C)C=N1
InChIInChI=1S/C11H17NS2/c1-9(2)13-14-10-6-5-7-11(3,4)8-12-10/h5-9H,1-4H3
InChIKeyXRQBTXORIVLRDM-UHFFFAOYSA-N
XLogP4.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine?
The IUPAC name of 3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine (CID 134275155) is 3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine.
What is the SMILES notation for 3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine?
The canonical SMILES for 3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine is CC(C)SSC1=CC=CC(C)(C)C=N1.
What is the InChIKey of 3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine?
The InChIKey is XRQBTXORIVLRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS2/c1-9(2)13-14-10-6-5-7-11(3,4)8-12-10/h5-9H,1-4H3.
What are the key properties of 3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine?
3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine has a molecular weight of 227.40 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-(propan-2-yldisulfanyl)azepine is sourced from PubChem (CID 134275155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).