(tert-butylamino) ethanesulfonate

C6H15NO3S — CID 87666209

IUPAC(tert-butylamino) ethanesulfonate
SMILESCCS(=O)(=O)ONC(C)(C)C
InChIInChI=1S/C6H15NO3S/c1-5-11(8,9)10-7-6(2,3)4/h7H,5H2,1-4H3
InChIKeyKGLATGAXDNFXSA-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.66
Rot. Bonds3

About (tert-butylamino) ethanesulfonate

(tert-butylamino) ethanesulfonate (PubChem CID 87666209) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is (tert-butylamino) ethanesulfonate.

Molecular Properties

Compound Name(tert-butylamino) ethanesulfonate
PubChem CID87666209
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name(tert-butylamino) ethanesulfonate
SMILESCCS(=O)(=O)ONC(C)(C)C
InChIInChI=1S/C6H15NO3S/c1-5-11(8,9)10-7-6(2,3)4/h7H,5H2,1-4H3
InChIKeyKGLATGAXDNFXSA-UHFFFAOYSA-N
XLogP0.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 86744803
CID 86744803
N,3-dimethylpentane-3-sulfonamide
CID 148773695
N-(1-hydroxypropyl)-2-methylpropane-2-sulfonamide
CID 90912057
2-methyl-N-propan-2-yloxypropan-2-amine
CID 154073687
2-methylprop-1-enyl ethanesulfonate
CID 88813306
N-hydroxy-3-methylpentane-3-sulfonamide
CID 118182289
ethyl-dimethyl-[(2-methylpropan-2-yl)oxy]-λ4-sulfane
CID 123823293
ethoxy ethanesulfonate
CID 87989900
3-ethylsulfonyloxypropyl ethanesulfonate
CID 87127972
2-ethylsulfonylsulfanyl-2-methylpropane
CID 126550407
methyl 3-(tert-butylamino)propane-1-sulfonate
CID 88578844
2,2,3,4-tetramethylhexanenitrile
CID 130631375

Frequently Asked Questions

What is the IUPAC name of (tert-butylamino) ethanesulfonate?
The IUPAC name of (tert-butylamino) ethanesulfonate (CID 87666209) is (tert-butylamino) ethanesulfonate.
What is the SMILES notation for (tert-butylamino) ethanesulfonate?
The canonical SMILES for (tert-butylamino) ethanesulfonate is CCS(=O)(=O)ONC(C)(C)C.
What is the InChIKey of (tert-butylamino) ethanesulfonate?
The InChIKey is KGLATGAXDNFXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-5-11(8,9)10-7-6(2,3)4/h7H,5H2,1-4H3.
What are the key properties of (tert-butylamino) ethanesulfonate?
(tert-butylamino) ethanesulfonate has a molecular weight of 181.26 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (tert-butylamino) ethanesulfonate is sourced from PubChem (CID 87666209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).