3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid

C8H17NO3S — CID 11976879

IUPAC3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid
SMILESC=CC(C)(C)NCCCS(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-4-8(2,3)9-6-5-7-13(10,11)12/h4,9H,1,5-7H2,2-3H3,(H,10,11,12)
InChIKeyJFHNEPUWVIGRQU-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.82
Rot. Bonds6

About 3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid

3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid (PubChem CID 11976879) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid
PubChem CID11976879
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid
SMILESC=CC(C)(C)NCCCS(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-4-8(2,3)9-6-5-7-13(10,11)12/h4,9H,1,5-7H2,2-3H3,(H,10,11,12)
InChIKeyJFHNEPUWVIGRQU-UHFFFAOYSA-N
XLogP0.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid (CID 11976879) is 3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid is C=CC(C)(C)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid?
The InChIKey is JFHNEPUWVIGRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-4-8(2,3)9-6-5-7-13(10,11)12/h4,9H,1,5-7H2,2-3H3,(H,10,11,12).
What are the key properties of 3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid?
3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid has a molecular weight of 207.29 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbut-3-en-2-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11976879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).