2-(sulfinatoamino)heptane

C7H16NO2S- — CID 57421723

IUPAC2-(sulfinatoamino)heptane
SMILESCCCCCC(C)NS(=O)[O-]
InChIInChI=1S/C7H17NO2S/c1-3-4-5-6-7(2)8-11(9)10/h7-8H,3-6H2,1-2H3,(H,9,10)/p-1
InChIKeyCRYSQTJRUTZXEK-UHFFFAOYSA-M
MW178.28 g/mol
LogP1.34
Rot. Bonds6

About 2-(sulfinatoamino)heptane

2-(sulfinatoamino)heptane (PubChem CID 57421723) has the molecular formula C7H16NO2S- and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-(sulfinatoamino)heptane.

Molecular Properties

Compound Name2-(sulfinatoamino)heptane
PubChem CID57421723
Molecular FormulaC7H16NO2S-
Molecular Weight178.28 g/mol
Exact Mass178.09
IUPAC Name2-(sulfinatoamino)heptane
SMILESCCCCCC(C)NS(=O)[O-]
InChIInChI=1S/C7H17NO2S/c1-3-4-5-6-7(2)8-11(9)10/h7-8H,3-6H2,1-2H3,(H,9,10)/p-1
InChIKeyCRYSQTJRUTZXEK-UHFFFAOYSA-M
XLogP1.34
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(sulfinatoamino)heptane?
The IUPAC name of 2-(sulfinatoamino)heptane (CID 57421723) is 2-(sulfinatoamino)heptane.
What is the SMILES notation for 2-(sulfinatoamino)heptane?
The canonical SMILES for 2-(sulfinatoamino)heptane is CCCCCC(C)NS(=O)[O-].
What is the InChIKey of 2-(sulfinatoamino)heptane?
The InChIKey is CRYSQTJRUTZXEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO2S/c1-3-4-5-6-7(2)8-11(9)10/h7-8H,3-6H2,1-2H3,(H,9,10)/p-1.
What are the key properties of 2-(sulfinatoamino)heptane?
2-(sulfinatoamino)heptane has a molecular weight of 178.28 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfinatoamino)heptane is sourced from PubChem (CID 57421723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).