4-[2-(sulfinatoamino)ethyl]azepane

C8H17N2O2S- — CID 166693724

IUPAC4-[2-(sulfinatoamino)ethyl]azepane
SMILESO=S([O-])NCCC1CCCNCC1
InChIInChI=1S/C8H18N2O2S/c11-13(12)10-7-4-8-2-1-5-9-6-3-8/h8-10H,1-7H2,(H,11,12)/p-1
InChIKeyHCOSTKPHYZJNMO-UHFFFAOYSA-M
MW205.30 g/mol
LogP0.15
Rot. Bonds4

About 4-[2-(sulfinatoamino)ethyl]azepane

4-[2-(sulfinatoamino)ethyl]azepane (PubChem CID 166693724) has the molecular formula C8H17N2O2S- and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-[2-(sulfinatoamino)ethyl]azepane.

Molecular Properties

Compound Name4-[2-(sulfinatoamino)ethyl]azepane
PubChem CID166693724
Molecular FormulaC8H17N2O2S-
Molecular Weight205.30 g/mol
Exact Mass205.10
IUPAC Name4-[2-(sulfinatoamino)ethyl]azepane
SMILESO=S([O-])NCCC1CCCNCC1
InChIInChI=1S/C8H18N2O2S/c11-13(12)10-7-4-8-2-1-5-9-6-3-8/h8-10H,1-7H2,(H,11,12)/p-1
InChIKeyHCOSTKPHYZJNMO-UHFFFAOYSA-M
XLogP0.15
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 50.15
H-Bond Donors ≤ 52
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 4-[2-(sulfinatoamino)ethyl]azepane?
The IUPAC name of 4-[2-(sulfinatoamino)ethyl]azepane (CID 166693724) is 4-[2-(sulfinatoamino)ethyl]azepane.
What is the SMILES notation for 4-[2-(sulfinatoamino)ethyl]azepane?
The canonical SMILES for 4-[2-(sulfinatoamino)ethyl]azepane is O=S([O-])NCCC1CCCNCC1.
What is the InChIKey of 4-[2-(sulfinatoamino)ethyl]azepane?
The InChIKey is HCOSTKPHYZJNMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N2O2S/c11-13(12)10-7-4-8-2-1-5-9-6-3-8/h8-10H,1-7H2,(H,11,12)/p-1.
What are the key properties of 4-[2-(sulfinatoamino)ethyl]azepane?
4-[2-(sulfinatoamino)ethyl]azepane has a molecular weight of 205.30 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(sulfinatoamino)ethyl]azepane is sourced from PubChem (CID 166693724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).