2,2-dimethyl-1-(sulfinatoamino)butane

C6H14NO2S- — CID 57042525

IUPAC2,2-dimethyl-1-(sulfinatoamino)butane
SMILESCCC(C)(C)CNS(=O)[O-]
InChIInChI=1S/C6H15NO2S/c1-4-6(2,3)5-7-10(8)9/h7H,4-5H2,1-3H3,(H,8,9)/p-1
InChIKeyXOKJGOWVHPASKO-UHFFFAOYSA-M
MW164.25 g/mol
LogP0.81
Rot. Bonds4

About 2,2-dimethyl-1-(sulfinatoamino)butane

2,2-dimethyl-1-(sulfinatoamino)butane (PubChem CID 57042525) has the molecular formula C6H14NO2S- and a molecular weight of 164.25 g/mol. Its IUPAC name is 2,2-dimethyl-1-(sulfinatoamino)butane.

Molecular Properties

Compound Name2,2-dimethyl-1-(sulfinatoamino)butane
PubChem CID57042525
Molecular FormulaC6H14NO2S-
Molecular Weight164.25 g/mol
Exact Mass164.08
IUPAC Name2,2-dimethyl-1-(sulfinatoamino)butane
SMILESCCC(C)(C)CNS(=O)[O-]
InChIInChI=1S/C6H15NO2S/c1-4-6(2,3)5-7-10(8)9/h7H,4-5H2,1-3H3,(H,8,9)/p-1
InChIKeyXOKJGOWVHPASKO-UHFFFAOYSA-M
XLogP0.81
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-1-(sulfinatoamino)butane
CID 19598457
2,2-Dimethyl-3-(sulfinatoamino)butane
CID 57014862
2,2-Dimethyl-1-(sulfinatoamino)propane
CID 57030062
3-Methyl-1-(sulfinatoamino)butane
CID 57048746
3,3-Dimethylbutylsulfamic acid
CID 57071357
2-Methyl-1-(sulfinatoamino)butane
CID 57325381
3,3-Dimethyl-1-(sulfamoylamino)butane
CID 57664623
N-(3,3-dimethylbutyl)sulfamate
CID 59847904
potassium N-(3,3-dimethylbutyl)sulfamate
CID 87410607
sodium N-(3,3-dimethylbutyl)sulfamate
CID 87410763
N-hydroxysulfanyl-2,2-dimethylbutan-1-amine
CID 89110478
2,2,3-Trimethyl-1-(sulfinatoamino)butane
CID 89331786

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(sulfinatoamino)butane?
The IUPAC name of 2,2-dimethyl-1-(sulfinatoamino)butane (CID 57042525) is 2,2-dimethyl-1-(sulfinatoamino)butane.
What is the SMILES notation for 2,2-dimethyl-1-(sulfinatoamino)butane?
The canonical SMILES for 2,2-dimethyl-1-(sulfinatoamino)butane is CCC(C)(C)CNS(=O)[O-].
What is the InChIKey of 2,2-dimethyl-1-(sulfinatoamino)butane?
The InChIKey is XOKJGOWVHPASKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15NO2S/c1-4-6(2,3)5-7-10(8)9/h7H,4-5H2,1-3H3,(H,8,9)/p-1.
What are the key properties of 2,2-dimethyl-1-(sulfinatoamino)butane?
2,2-dimethyl-1-(sulfinatoamino)butane has a molecular weight of 164.25 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(sulfinatoamino)butane is sourced from PubChem (CID 57042525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).