3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid

C10H21NO3S — CID 11976121

IUPAC3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid
SMILESC=CC(CC)(CC)NCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-4-10(5-2,6-3)11-8-7-9-15(12,13)14/h4,11H,1,5-9H2,2-3H3,(H,12,13,14)
InChIKeyKFSHIHCODFYALH-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.60
Rot. Bonds8

About 3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid

3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid (PubChem CID 11976121) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid
PubChem CID11976121
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid
SMILESC=CC(CC)(CC)NCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-4-10(5-2,6-3)11-8-7-9-15(12,13)14/h4,11H,1,5-9H2,2-3H3,(H,12,13,14)
InChIKeyKFSHIHCODFYALH-UHFFFAOYSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.60
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-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid (CID 11976121) is 3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid is C=CC(CC)(CC)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid?
The InChIKey is KFSHIHCODFYALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-4-10(5-2,6-3)11-8-7-9-15(12,13)14/h4,11H,1,5-9H2,2-3H3,(H,12,13,14).
What are the key properties of 3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid?
3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid has a molecular weight of 235.35 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpent-1-en-3-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11976121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).