3-(sulfinatoamino)octane

C8H18NO2S- — CID 57421725

IUPAC3-(sulfinatoamino)octane
SMILESCCCCCC(CC)NS(=O)[O-]
InChIInChI=1S/C8H19NO2S/c1-3-5-6-7-8(4-2)9-12(10)11/h8-9H,3-7H2,1-2H3,(H,10,11)/p-1
InChIKeyTVDBMJWLJOLBBJ-UHFFFAOYSA-M
MW192.30 g/mol
LogP1.73
Rot. Bonds7

About 3-(sulfinatoamino)octane

3-(sulfinatoamino)octane (PubChem CID 57421725) has the molecular formula C8H18NO2S- and a molecular weight of 192.30 g/mol. Its IUPAC name is 3-(sulfinatoamino)octane.

Molecular Properties

Compound Name3-(sulfinatoamino)octane
PubChem CID57421725
Molecular FormulaC8H18NO2S-
Molecular Weight192.30 g/mol
Exact Mass192.11
IUPAC Name3-(sulfinatoamino)octane
SMILESCCCCCC(CC)NS(=O)[O-]
InChIInChI=1S/C8H19NO2S/c1-3-5-6-7-8(4-2)9-12(10)11/h8-9H,3-7H2,1-2H3,(H,10,11)/p-1
InChIKeyTVDBMJWLJOLBBJ-UHFFFAOYSA-M
XLogP1.73
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(sulfinatoamino)octane?
The IUPAC name of 3-(sulfinatoamino)octane (CID 57421725) is 3-(sulfinatoamino)octane.
What is the SMILES notation for 3-(sulfinatoamino)octane?
The canonical SMILES for 3-(sulfinatoamino)octane is CCCCCC(CC)NS(=O)[O-].
What is the InChIKey of 3-(sulfinatoamino)octane?
The InChIKey is TVDBMJWLJOLBBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19NO2S/c1-3-5-6-7-8(4-2)9-12(10)11/h8-9H,3-7H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 3-(sulfinatoamino)octane?
3-(sulfinatoamino)octane has a molecular weight of 192.30 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfinatoamino)octane is sourced from PubChem (CID 57421725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).