1-(sulfinatoamino)heptane

C7H16NO2S- — CID 57045370

IUPAC1-(sulfinatoamino)heptane
SMILESCCCCCCCNS(=O)[O-]
InChIInChI=1S/C7H17NO2S/c1-2-3-4-5-6-7-8-11(9)10/h8H,2-7H2,1H3,(H,9,10)/p-1
InChIKeyHXYBQEMFTABIBN-UHFFFAOYSA-M
MW178.28 g/mol
LogP1.34
Rot. Bonds7

About 1-(sulfinatoamino)heptane

1-(sulfinatoamino)heptane (PubChem CID 57045370) has the molecular formula C7H16NO2S- and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-(sulfinatoamino)heptane.

Molecular Properties

Compound Name1-(sulfinatoamino)heptane
PubChem CID57045370
Molecular FormulaC7H16NO2S-
Molecular Weight178.28 g/mol
Exact Mass178.09
IUPAC Name1-(sulfinatoamino)heptane
SMILESCCCCCCCNS(=O)[O-]
InChIInChI=1S/C7H17NO2S/c1-2-3-4-5-6-7-8-11(9)10/h8H,2-7H2,1H3,(H,9,10)/p-1
InChIKeyHXYBQEMFTABIBN-UHFFFAOYSA-M
XLogP1.34
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.34
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'}

Analyze 1-(sulfinatoamino)heptane 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 1-(sulfinatoamino)heptane?
The IUPAC name of 1-(sulfinatoamino)heptane (CID 57045370) is 1-(sulfinatoamino)heptane.
What is the SMILES notation for 1-(sulfinatoamino)heptane?
The canonical SMILES for 1-(sulfinatoamino)heptane is CCCCCCCNS(=O)[O-].
What is the InChIKey of 1-(sulfinatoamino)heptane?
The InChIKey is HXYBQEMFTABIBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO2S/c1-2-3-4-5-6-7-8-11(9)10/h8H,2-7H2,1H3,(H,9,10)/p-1.
What are the key properties of 1-(sulfinatoamino)heptane?
1-(sulfinatoamino)heptane has a molecular weight of 178.28 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(sulfinatoamino)heptane is sourced from PubChem (CID 57045370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).