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

C19H34N2O4S2 — CID 122513584

IUPAC3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate
SMILESC=CCN(CC=C)CCCS(=O)OCOS(=O)CCCN(CC=C)CC=C
InChIInChI=1S/C19H34N2O4S2/c1-5-11-20(12-6-2)15-9-17-26(22)24-19-25-27(23)18-10-16-21(13-7-3)14-8-4/h5-8H,1-4,9-19H2
InChIKeyWUAUMNISPBNFRU-UHFFFAOYSA-N
MW418.63 g/mol
LogP2.43
Rot. Bonds20

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

3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate (PubChem CID 122513584) has the molecular formula C19H34N2O4S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate
PubChem CID122513584
Molecular FormulaC19H34N2O4S2
Molecular Weight418.63 g/mol
Exact Mass418.20
IUPAC Name3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate
SMILESC=CCN(CC=C)CCCS(=O)OCOS(=O)CCCN(CC=C)CC=C
InChIInChI=1S/C19H34N2O4S2/c1-5-11-20(12-6-2)15-9-17-26(22)24-19-25-27(23)18-10-16-21(13-7-3)14-8-4/h5-8H,1-4,9-19H2
InChIKeyWUAUMNISPBNFRU-UHFFFAOYSA-N
XLogP2.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate?
The IUPAC name of 3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate (CID 122513584) is 3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate.
What is the SMILES notation for 3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate?
The canonical SMILES for 3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate is C=CCN(CC=C)CCCS(=O)OCOS(=O)CCCN(CC=C)CC=C.
What is the InChIKey of 3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate?
The InChIKey is WUAUMNISPBNFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O4S2/c1-5-11-20(12-6-2)15-9-17-26(22)24-19-25-27(23)18-10-16-21(13-7-3)14-8-4/h5-8H,1-4,9-19H2.
What are the key properties of 3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate?
3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate has a molecular weight of 418.63 g/mol, XLogP of 2.43, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)amino]propylsulfinyloxymethyl 3-[bis(prop-2-enyl)amino]propane-1-sulfinate is sourced from PubChem (CID 122513584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).