3,3-dimethyl-6-(sulfinatoamino)azepine

C8H11N2O2S- — CID 91463582

IUPAC3,3-dimethyl-6-(sulfinatoamino)azepine
SMILESCC1(C)C=CC(NS(=O)[O-])=CN=C1
InChIInChI=1S/C8H12N2O2S/c1-8(2)4-3-7(5-9-6-8)10-13(11)12/h3-6,10H,1-2H3,(H,11,12)/p-1
InChIKeyUVEWJYJHTUPMKC-UHFFFAOYSA-M
MW199.26 g/mol
LogP0.88
Rot. Bonds2

About 3,3-dimethyl-6-(sulfinatoamino)azepine

3,3-dimethyl-6-(sulfinatoamino)azepine (PubChem CID 91463582) has the molecular formula C8H11N2O2S- and a molecular weight of 199.26 g/mol. Its IUPAC name is 3,3-dimethyl-6-(sulfinatoamino)azepine.

Molecular Properties

Compound Name3,3-dimethyl-6-(sulfinatoamino)azepine
PubChem CID91463582
Molecular FormulaC8H11N2O2S-
Molecular Weight199.26 g/mol
Exact Mass199.05
IUPAC Name3,3-dimethyl-6-(sulfinatoamino)azepine
SMILESCC1(C)C=CC(NS(=O)[O-])=CN=C1
InChIInChI=1S/C8H12N2O2S/c1-8(2)4-3-7(5-9-6-8)10-13(11)12/h3-6,10H,1-2H3,(H,11,12)/p-1
InChIKeyUVEWJYJHTUPMKC-UHFFFAOYSA-M
XLogP0.88
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(sulfinatoamino)azepine?
The IUPAC name of 3,3-dimethyl-6-(sulfinatoamino)azepine (CID 91463582) is 3,3-dimethyl-6-(sulfinatoamino)azepine.
What is the SMILES notation for 3,3-dimethyl-6-(sulfinatoamino)azepine?
The canonical SMILES for 3,3-dimethyl-6-(sulfinatoamino)azepine is CC1(C)C=CC(NS(=O)[O-])=CN=C1.
What is the InChIKey of 3,3-dimethyl-6-(sulfinatoamino)azepine?
The InChIKey is UVEWJYJHTUPMKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N2O2S/c1-8(2)4-3-7(5-9-6-8)10-13(11)12/h3-6,10H,1-2H3,(H,11,12)/p-1.
What are the key properties of 3,3-dimethyl-6-(sulfinatoamino)azepine?
3,3-dimethyl-6-(sulfinatoamino)azepine has a molecular weight of 199.26 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(sulfinatoamino)azepine is sourced from PubChem (CID 91463582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).