bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium

C13H23O2S+ — CID 18513381

IUPACbis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium
SMILESC=CCOCC[S+](CC=C)CCOCC=C
InChIInChI=1S/C13H23O2S/c1-4-7-14-9-12-16(11-6-3)13-10-15-8-5-2/h4-6H,1-3,7-13H2/q+1
InChIKeyKSQGBUHNFZJBNR-UHFFFAOYSA-N
MW243.39 g/mol
LogP2.20
Rot. Bonds12

About bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium

bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium (PubChem CID 18513381) has the molecular formula C13H23O2S+ and a molecular weight of 243.39 g/mol. Its IUPAC name is bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium.

Molecular Properties

Compound Namebis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium
PubChem CID18513381
Molecular FormulaC13H23O2S+
Molecular Weight243.39 g/mol
Exact Mass243.14
IUPAC Namebis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium
SMILESC=CCOCC[S+](CC=C)CCOCC=C
InChIInChI=1S/C13H23O2S/c1-4-7-14-9-12-16(11-6-3)13-10-15-8-5-2/h4-6H,1-3,7-13H2/q+1
InChIKeyKSQGBUHNFZJBNR-UHFFFAOYSA-N
XLogP2.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium?
The IUPAC name of bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium (CID 18513381) is bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium.
What is the SMILES notation for bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium?
The canonical SMILES for bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium is C=CCOCC[S+](CC=C)CCOCC=C.
What is the InChIKey of bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium?
The InChIKey is KSQGBUHNFZJBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O2S/c1-4-7-14-9-12-16(11-6-3)13-10-15-8-5-2/h4-6H,1-3,7-13H2/q+1.
What are the key properties of bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium?
bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium has a molecular weight of 243.39 g/mol, XLogP of 2.20, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-prop-2-enoxyethyl)-prop-2-enylsulfanium is sourced from PubChem (CID 18513381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).