azanium prop-2-enoylsulfanylmethanesulfonate

C4H9NO4S2 — CID 141499445

IUPACazanium prop-2-enoylsulfanylmethanesulfonate
SMILESC=CC(=O)SCS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C4H6O4S2.H3N/c1-2-4(5)9-3-10(6,7)8;/h2H,1,3H2,(H,6,7,8);1H3
InChIKeyMFNGROXHOYOMRL-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.31
Rot. Bonds3

About azanium prop-2-enoylsulfanylmethanesulfonate

azanium prop-2-enoylsulfanylmethanesulfonate (PubChem CID 141499445) has the molecular formula C4H9NO4S2 and a molecular weight of 199.25 g/mol. Its IUPAC name is azanium prop-2-enoylsulfanylmethanesulfonate.

Molecular Properties

Compound Nameazanium prop-2-enoylsulfanylmethanesulfonate
PubChem CID141499445
Molecular FormulaC4H9NO4S2
Molecular Weight199.25 g/mol
Exact Mass199.00
IUPAC Nameazanium prop-2-enoylsulfanylmethanesulfonate
SMILESC=CC(=O)SCS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C4H6O4S2.H3N/c1-2-4(5)9-3-10(6,7)8;/h2H,1,3H2,(H,6,7,8);1H3
InChIKeyMFNGROXHOYOMRL-UHFFFAOYSA-N
XLogP0.31
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(methoxysulfonylmethyl) prop-2-enethioate
CID 141478091
S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate
CID 139710408
prop-2-enoate sulfate
CID 18971000
S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate
CID 156579788
sodium;3-oxopent-4-ene-1-sulfonate;hydrate
CID 139606529
S-(3,3-difluoropropyl) prop-2-enethioate
CID 89332464
dimethylcarbamothioylsulfanylmethanesulfonate
CID 23517441
2-amino-3-prop-2-enoylsulfanylpropanoic acid
CID 135281345
S-hexyl prop-2-enethioate
CID 57039086
calcium bis(2-prop-2-enoyloxyethanesulfonate)
CID 142701395
sodium 2-prop-2-enoyloxyethanesulfonate
CID 23682460
S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate
CID 170271417

Frequently Asked Questions

What is the IUPAC name of azanium prop-2-enoylsulfanylmethanesulfonate?
The IUPAC name of azanium prop-2-enoylsulfanylmethanesulfonate (CID 141499445) is azanium prop-2-enoylsulfanylmethanesulfonate.
What is the SMILES notation for azanium prop-2-enoylsulfanylmethanesulfonate?
The canonical SMILES for azanium prop-2-enoylsulfanylmethanesulfonate is C=CC(=O)SCS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium prop-2-enoylsulfanylmethanesulfonate?
The InChIKey is MFNGROXHOYOMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S2.H3N/c1-2-4(5)9-3-10(6,7)8;/h2H,1,3H2,(H,6,7,8);1H3.
What are the key properties of azanium prop-2-enoylsulfanylmethanesulfonate?
azanium prop-2-enoylsulfanylmethanesulfonate has a molecular weight of 199.25 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium prop-2-enoylsulfanylmethanesulfonate is sourced from PubChem (CID 141499445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).