4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid

C8H15NO3S — CID 166752746

IUPAC4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid
SMILESC=CC(=C)NCCCCS(=O)(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-8(2)9-6-4-5-7-13(10,11)12/h3,9H,1-2,4-7H2,(H,10,11,12)
InChIKeyHYNCZSYROCACSL-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.94
Rot. Bonds7

About 4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid

4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid (PubChem CID 166752746) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid
PubChem CID166752746
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid
SMILESC=CC(=C)NCCCCS(=O)(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-8(2)9-6-4-5-7-13(10,11)12/h3,9H,1-2,4-7H2,(H,10,11,12)
InChIKeyHYNCZSYROCACSL-UHFFFAOYSA-N
XLogP0.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
butane-1,4-disulfonic acid;ethene
CID 173210763
N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide
CID 90245468
3-(ethenylamino)propane-1-sulfonic acid
CID 154323787
4-formamidobutane-1-sulfonic acid
CID 87328027
octane-1,8-disulfonic acid
CID 18172926
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
3-(undec-10-enoylamino)propane-1-sulfonic acid
CID 101283812
pentane-1,5-disulfonic acid;hydrate
CID 133062445
3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium
CID 134346586
sodium 8-(prop-2-enoylamino)octane-1-sulfonate
CID 141402013
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415

Frequently Asked Questions

What is the IUPAC name of 4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid?
The IUPAC name of 4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid (CID 166752746) is 4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid.
What is the SMILES notation for 4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid?
The canonical SMILES for 4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid is C=CC(=C)NCCCCS(=O)(=O)O.
What is the InChIKey of 4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid?
The InChIKey is HYNCZSYROCACSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-8(2)9-6-4-5-7-13(10,11)12/h3,9H,1-2,4-7H2,(H,10,11,12).
What are the key properties of 4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid?
4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid has a molecular weight of 205.28 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(buta-1,3-dien-2-ylamino)butane-1-sulfonic acid is sourced from PubChem (CID 166752746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).