3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate

C9H17NO2S — CID 140737828

IUPAC3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate
SMILESC=CC[NH+](CC=C)CCCS(=O)[O-]
InChIInChI=1S/C9H17NO2S/c1-3-6-10(7-4-2)8-5-9-13(11)12/h3-4H,1-2,5-9H2,(H,11,12)
InChIKeyAFLLCNHWNIHVMM-UHFFFAOYSA-N
MW203.31 g/mol
LogP-0.49
Rot. Bonds8

About 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate

3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate (PubChem CID 140737828) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate
PubChem CID140737828
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate
SMILESC=CC[NH+](CC=C)CCCS(=O)[O-]
InChIInChI=1S/C9H17NO2S/c1-3-6-10(7-4-2)8-5-9-13(11)12/h3-4H,1-2,5-9H2,(H,11,12)
InChIKeyAFLLCNHWNIHVMM-UHFFFAOYSA-N
XLogP-0.49
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Prop-2-enylamino)propane-1-sulfonic acid
CID 14664775
4-(Prop-2-enylamino)butane-1-sulfonic acid
CID 20531795
3-(Prop-2-enylazaniumyl)propane-1-sulfonate
CID 87201626
Sodium 2-(prop-2-enylamino)ethanesulfonate
CID 88438236
3-[Bis(prop-2-enyl)azaniumyl]propane-1-sulfonate
CID 118194101
2-(Prop-2-enylamino)ethanesulfinic acid
CID 123823123
4-(Prop-2-enylamino)butane-1-sulfinate
CID 126660587
Methanesulfonate;methyl-bis(prop-2-enyl)azanium
CID 140103254
Dimethyl(propyl)azanium;prop-2-ene-1-sulfonate
CID 140662088
4-(Prop-2-enylazaniumyl)butane-1-sulfonate
CID 141542246
1-Methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
CID 153327988
(E)-N,N-diethyl-3-[2-(methylamino)ethylsulfonyl]prop-2-en-1-amine
CID 168260804

Frequently Asked Questions

What is the IUPAC name of 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate?
The IUPAC name of 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate (CID 140737828) is 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate.
What is the SMILES notation for 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate?
The canonical SMILES for 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate is C=CC[NH+](CC=C)CCCS(=O)[O-].
What is the InChIKey of 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate?
The InChIKey is AFLLCNHWNIHVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-3-6-10(7-4-2)8-5-9-13(11)12/h3-4H,1-2,5-9H2,(H,11,12).
What are the key properties of 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate?
3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate has a molecular weight of 203.31 g/mol, XLogP of -0.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)azaniumyl]propane-1-sulfinate is sourced from PubChem (CID 140737828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).