4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid

C8H17NO3S — CID 58091833

IUPAC4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid
SMILESC=C(C)N(C)CCCCS(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-8(2)9(3)6-4-5-7-13(10,11)12/h1,4-7H2,2-3H3,(H,10,11,12)
InChIKeySYSPBKLZKQXTNQ-UHFFFAOYSA-N
MW207.29 g/mol
LogP1.12
Rot. Bonds6

About 4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid

4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid (PubChem CID 58091833) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid
PubChem CID58091833
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid
SMILESC=C(C)N(C)CCCCS(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-8(2)9(3)6-4-5-7-13(10,11)12/h1,4-7H2,2-3H3,(H,10,11,12)
InChIKeySYSPBKLZKQXTNQ-UHFFFAOYSA-N
XLogP1.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid?
The IUPAC name of 4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid (CID 58091833) is 4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid is C=C(C)N(C)CCCCS(=O)(=O)O.
What is the InChIKey of 4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid?
The InChIKey is SYSPBKLZKQXTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-8(2)9(3)6-4-5-7-13(10,11)12/h1,4-7H2,2-3H3,(H,10,11,12).
What are the key properties of 4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid?
4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid has a molecular weight of 207.29 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(prop-1-en-2-yl)amino]butane-1-sulfonic acid is sourced from PubChem (CID 58091833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).