2-(3-methylbutylamino)ethanesulfinate

C7H16NO2S- — CID 153179364

IUPAC2-(3-methylbutylamino)ethanesulfinate
SMILESCC(C)CCNCCS(=O)[O-]
InChIInChI=1S/C7H17NO2S/c1-7(2)3-4-8-5-6-11(9)10/h7-8H,3-6H2,1-2H3,(H,9,10)/p-1
InChIKeyVGKOHAZVPJJQLB-UHFFFAOYSA-M
MW178.28 g/mol
LogP0.50
Rot. Bonds6

About 2-(3-methylbutylamino)ethanesulfinate

2-(3-methylbutylamino)ethanesulfinate (PubChem CID 153179364) has the molecular formula C7H16NO2S- and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-(3-methylbutylamino)ethanesulfinate.

Molecular Properties

Compound Name2-(3-methylbutylamino)ethanesulfinate
PubChem CID153179364
Molecular FormulaC7H16NO2S-
Molecular Weight178.28 g/mol
Exact Mass178.09
IUPAC Name2-(3-methylbutylamino)ethanesulfinate
SMILESCC(C)CCNCCS(=O)[O-]
InChIInChI=1S/C7H17NO2S/c1-7(2)3-4-8-5-6-11(9)10/h7-8H,3-6H2,1-2H3,(H,9,10)/p-1
InChIKeyVGKOHAZVPJJQLB-UHFFFAOYSA-M
XLogP0.50
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-methylundecane-1-sulfinate
CID 175520808
(3S)-1-N-(3-methylbutyl)butane-1,3-diamine
CID 86664875
ethane;3-methyl-N-propylbutan-1-amine
CID 142041555
4-methyl-1-(3-methylbutylamino)pentan-3-one
CID 169289840
N-(3-chloropropyl)-3-methylbutan-1-amine
CID 60668752
3-methyl-N-(2-pyrrolidin-1-ylethyl)butan-1-amine
CID 28653628
6-methyl-1-(sulfinatoamino)heptane
CID 22376959
N-ethyl-N'-[3-[3-(3-methylbutylamino)propylamino]propyl]propane-1,3-diamine;tetrahydrobromide
CID 15951507
N-(3-methylbutyl)heptan-1-amine
CID 22348867
N-[3-(3-methylbutylamino)propyl]acetamide
CID 82364861
5-bromo-N-(3-methylbutyl)pentan-1-amine
CID 107320246
2-(2-methylpropoxy)ethanesulfinate
CID 174965420

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)ethanesulfinate?
The IUPAC name of 2-(3-methylbutylamino)ethanesulfinate (CID 153179364) is 2-(3-methylbutylamino)ethanesulfinate.
What is the SMILES notation for 2-(3-methylbutylamino)ethanesulfinate?
The canonical SMILES for 2-(3-methylbutylamino)ethanesulfinate is CC(C)CCNCCS(=O)[O-].
What is the InChIKey of 2-(3-methylbutylamino)ethanesulfinate?
The InChIKey is VGKOHAZVPJJQLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H17NO2S/c1-7(2)3-4-8-5-6-11(9)10/h7-8H,3-6H2,1-2H3,(H,9,10)/p-1.
What are the key properties of 2-(3-methylbutylamino)ethanesulfinate?
2-(3-methylbutylamino)ethanesulfinate has a molecular weight of 178.28 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)ethanesulfinate is sourced from PubChem (CID 153179364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).