2,6-dimethyl-4-(sulfinatoamino)heptane

C9H20NO2S- — CID 57421737

IUPAC2,6-dimethyl-4-(sulfinatoamino)heptane
SMILESCC(C)CC(CC(C)C)NS(=O)[O-]
InChIInChI=1S/C9H21NO2S/c1-7(2)5-9(6-8(3)4)10-13(11)12/h7-10H,5-6H2,1-4H3,(H,11,12)/p-1
InChIKeyFXAGNWJKNZUCIJ-UHFFFAOYSA-M
MW206.33 g/mol
LogP1.83
Rot. Bonds6

About 2,6-dimethyl-4-(sulfinatoamino)heptane

2,6-dimethyl-4-(sulfinatoamino)heptane (PubChem CID 57421737) has the molecular formula C9H20NO2S- and a molecular weight of 206.33 g/mol. Its IUPAC name is 2,6-dimethyl-4-(sulfinatoamino)heptane.

Molecular Properties

Compound Name2,6-dimethyl-4-(sulfinatoamino)heptane
PubChem CID57421737
Molecular FormulaC9H20NO2S-
Molecular Weight206.33 g/mol
Exact Mass206.12
IUPAC Name2,6-dimethyl-4-(sulfinatoamino)heptane
SMILESCC(C)CC(CC(C)C)NS(=O)[O-]
InChIInChI=1S/C9H21NO2S/c1-7(2)5-9(6-8(3)4)10-13(11)12/h7-10H,5-6H2,1-4H3,(H,11,12)/p-1
InChIKeyFXAGNWJKNZUCIJ-UHFFFAOYSA-M
XLogP1.83
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,6-dimethyl-4-(sulfinatoamino)heptane?
The IUPAC name of 2,6-dimethyl-4-(sulfinatoamino)heptane (CID 57421737) is 2,6-dimethyl-4-(sulfinatoamino)heptane.
What is the SMILES notation for 2,6-dimethyl-4-(sulfinatoamino)heptane?
The canonical SMILES for 2,6-dimethyl-4-(sulfinatoamino)heptane is CC(C)CC(CC(C)C)NS(=O)[O-].
What is the InChIKey of 2,6-dimethyl-4-(sulfinatoamino)heptane?
The InChIKey is FXAGNWJKNZUCIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21NO2S/c1-7(2)5-9(6-8(3)4)10-13(11)12/h7-10H,5-6H2,1-4H3,(H,11,12)/p-1.
What are the key properties of 2,6-dimethyl-4-(sulfinatoamino)heptane?
2,6-dimethyl-4-(sulfinatoamino)heptane has a molecular weight of 206.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(sulfinatoamino)heptane is sourced from PubChem (CID 57421737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).