methyl (E)-3-aminoprop-1-ene-1-sulfonate

C4H9NO3S — CID 135138121

IUPACmethyl (E)-3-aminoprop-1-ene-1-sulfonate
SMILESCOS(=O)(=O)/C=C/CN
InChIInChI=1S/C4H9NO3S/c1-8-9(6,7)4-2-3-5/h2,4H,3,5H2,1H3/b4-2+
InChIKeyINANQBNHBJNKBM-DUXPYHPUSA-N
MW151.19 g/mol
LogP-0.56
Rot. Bonds3

About methyl (E)-3-aminoprop-1-ene-1-sulfonate

methyl (E)-3-aminoprop-1-ene-1-sulfonate (PubChem CID 135138121) has the molecular formula C4H9NO3S and a molecular weight of 151.19 g/mol. Its IUPAC name is methyl (E)-3-aminoprop-1-ene-1-sulfonate.

Molecular Properties

Compound Namemethyl (E)-3-aminoprop-1-ene-1-sulfonate
PubChem CID135138121
Molecular FormulaC4H9NO3S
Molecular Weight151.19 g/mol
Exact Mass151.03
IUPAC Namemethyl (E)-3-aminoprop-1-ene-1-sulfonate
SMILESCOS(=O)(=O)/C=C/CN
InChIInChI=1S/C4H9NO3S/c1-8-9(6,7)4-2-3-5/h2,4H,3,5H2,1H3/b4-2+
InChIKeyINANQBNHBJNKBM-DUXPYHPUSA-N
XLogP-0.56
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-aminoprop-1-ene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl ethene-1,2-disulfonate
CID 175077236
methyl pent-1-ene-1-sulfonate
CID 76785645
3-aminoprop-1-ene-1-sulfonamide
CID 87526420
(E)-3-aminoprop-1-ene-1-sulfonic acid
CID 87091905
3-aminoprop-1-enyl methanesulfonate
CID 173361651
disodium;hydride;tetradec-1-enylsulfonyl tetradec-1-ene-1-sulfonate
CID 173209963
methyl 2-(4-hydroxyphenyl)ethenesulfonate
CID 123963649
1-but-1-enylsulfonylbut-1-ene
CID 123705607
3-aminoprop-1-ene-1-thiol
CID 173002816
methyl (E)-but-2-ene-1-sulfonate
CID 88537347
2-methoxyethyl (Z)-4-aminobut-2-enoate
CID 124635031
(E)-4-amino-N-methylsulfonylbut-2-enamide
CID 130533357

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-aminoprop-1-ene-1-sulfonate?
The IUPAC name of methyl (E)-3-aminoprop-1-ene-1-sulfonate (CID 135138121) is methyl (E)-3-aminoprop-1-ene-1-sulfonate.
What is the SMILES notation for methyl (E)-3-aminoprop-1-ene-1-sulfonate?
The canonical SMILES for methyl (E)-3-aminoprop-1-ene-1-sulfonate is COS(=O)(=O)/C=C/CN.
What is the InChIKey of methyl (E)-3-aminoprop-1-ene-1-sulfonate?
The InChIKey is INANQBNHBJNKBM-DUXPYHPUSA-N. The full InChI is InChI=1S/C4H9NO3S/c1-8-9(6,7)4-2-3-5/h2,4H,3,5H2,1H3/b4-2+.
What are the key properties of methyl (E)-3-aminoprop-1-ene-1-sulfonate?
methyl (E)-3-aminoprop-1-ene-1-sulfonate has a molecular weight of 151.19 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-aminoprop-1-ene-1-sulfonate is sourced from PubChem (CID 135138121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).