prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate

C9H14O4S2 — CID 10977885

IUPACprop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate
SMILESC=CCOS(=O)(=O)OC/C=C/SCC=C
InChIInChI=1S/C9H14O4S2/c1-3-6-12-15(10,11)13-7-5-9-14-8-4-2/h3-5,9H,1-2,6-8H2/b9-5+
InChIKeyLRKSHTQJEZSHGG-WEVVVXLNSA-N
MW250.34 g/mol
LogP1.88
Rot. Bonds9

About prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate

prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate (PubChem CID 10977885) has the molecular formula C9H14O4S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate.

Molecular Properties

Compound Nameprop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate
PubChem CID10977885
Molecular FormulaC9H14O4S2
Molecular Weight250.34 g/mol
Exact Mass250.03
IUPAC Nameprop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate
SMILESC=CCOS(=O)(=O)OC/C=C/SCC=C
InChIInChI=1S/C9H14O4S2/c1-3-6-12-15(10,11)13-7-5-9-14-8-4-2/h3-5,9H,1-2,6-8H2/b9-5+
InChIKeyLRKSHTQJEZSHGG-WEVVVXLNSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate?
The IUPAC name of prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate (CID 10977885) is prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate.
What is the SMILES notation for prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate?
The canonical SMILES for prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate is C=CCOS(=O)(=O)OC/C=C/SCC=C.
What is the InChIKey of prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate?
The InChIKey is LRKSHTQJEZSHGG-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H14O4S2/c1-3-6-12-15(10,11)13-7-5-9-14-8-4-2/h3-5,9H,1-2,6-8H2/b9-5+.
What are the key properties of prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate?
prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate has a molecular weight of 250.34 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfate is sourced from PubChem (CID 10977885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).