2-(tert-butylamino)ethanesulfinate

C6H14NO2S- — CID 89057510

IUPAC2-(tert-butylamino)ethanesulfinate
SMILESCC(C)(C)NCCS(=O)[O-]
InChIInChI=1S/C6H15NO2S/c1-6(2,3)7-4-5-10(8)9/h7H,4-5H2,1-3H3,(H,8,9)/p-1
InChIKeySGDNSAWCSGYQMM-UHFFFAOYSA-M
MW164.25 g/mol
LogP0.25
Rot. Bonds3

About 2-(tert-butylamino)ethanesulfinate

2-(tert-butylamino)ethanesulfinate (PubChem CID 89057510) has the molecular formula C6H14NO2S- and a molecular weight of 164.25 g/mol. Its IUPAC name is 2-(tert-butylamino)ethanesulfinate.

Molecular Properties

Compound Name2-(tert-butylamino)ethanesulfinate
PubChem CID89057510
Molecular FormulaC6H14NO2S-
Molecular Weight164.25 g/mol
Exact Mass164.08
IUPAC Name2-(tert-butylamino)ethanesulfinate
SMILESCC(C)(C)NCCS(=O)[O-]
InChIInChI=1S/C6H15NO2S/c1-6(2,3)7-4-5-10(8)9/h7H,4-5H2,1-3H3,(H,8,9)/p-1
InChIKeySGDNSAWCSGYQMM-UHFFFAOYSA-M
XLogP0.25
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(tert-butylamino)ethanesulfinate?
The IUPAC name of 2-(tert-butylamino)ethanesulfinate (CID 89057510) is 2-(tert-butylamino)ethanesulfinate.
What is the SMILES notation for 2-(tert-butylamino)ethanesulfinate?
The canonical SMILES for 2-(tert-butylamino)ethanesulfinate is CC(C)(C)NCCS(=O)[O-].
What is the InChIKey of 2-(tert-butylamino)ethanesulfinate?
The InChIKey is SGDNSAWCSGYQMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15NO2S/c1-6(2,3)7-4-5-10(8)9/h7H,4-5H2,1-3H3,(H,8,9)/p-1.
What are the key properties of 2-(tert-butylamino)ethanesulfinate?
2-(tert-butylamino)ethanesulfinate has a molecular weight of 164.25 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)ethanesulfinate is sourced from PubChem (CID 89057510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).