methyl 3-(tert-butylamino)propane-1-sulfonate

C8H19NO3S — CID 88578844

IUPACmethyl 3-(tert-butylamino)propane-1-sulfonate
SMILESCOS(=O)(=O)CCCNC(C)(C)C
InChIInChI=1S/C8H19NO3S/c1-8(2,3)9-6-5-7-13(10,11)12-4/h9H,5-7H2,1-4H3
InChIKeyBIHZCKOHWCYQPS-UHFFFAOYSA-N
MW209.31 g/mol
LogP0.74
Rot. Bonds5

About methyl 3-(tert-butylamino)propane-1-sulfonate

methyl 3-(tert-butylamino)propane-1-sulfonate (PubChem CID 88578844) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is methyl 3-(tert-butylamino)propane-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-(tert-butylamino)propane-1-sulfonate
PubChem CID88578844
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Namemethyl 3-(tert-butylamino)propane-1-sulfonate
SMILESCOS(=O)(=O)CCCNC(C)(C)C
InChIInChI=1S/C8H19NO3S/c1-8(2,3)9-6-5-7-13(10,11)12-4/h9H,5-7H2,1-4H3
InChIKeyBIHZCKOHWCYQPS-UHFFFAOYSA-N
XLogP0.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(tert-butylamino)propane-1-sulfonate?
The IUPAC name of methyl 3-(tert-butylamino)propane-1-sulfonate (CID 88578844) is methyl 3-(tert-butylamino)propane-1-sulfonate.
What is the SMILES notation for methyl 3-(tert-butylamino)propane-1-sulfonate?
The canonical SMILES for methyl 3-(tert-butylamino)propane-1-sulfonate is COS(=O)(=O)CCCNC(C)(C)C.
What is the InChIKey of methyl 3-(tert-butylamino)propane-1-sulfonate?
The InChIKey is BIHZCKOHWCYQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-8(2,3)9-6-5-7-13(10,11)12-4/h9H,5-7H2,1-4H3.
What are the key properties of methyl 3-(tert-butylamino)propane-1-sulfonate?
methyl 3-(tert-butylamino)propane-1-sulfonate has a molecular weight of 209.31 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(tert-butylamino)propane-1-sulfonate is sourced from PubChem (CID 88578844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).