(E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene

C9H18OS3 — CID 44814456

IUPAC(E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene
SMILESCCCSS/C=C/CS(=O)CCC
InChIInChI=1S/C9H18OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyMEFDUIXKJSVFJJ-FNORWQNLSA-N
MW238.44 g/mol
LogP3.45
Rot. Bonds8

About (E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene

(E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene (PubChem CID 44814456) has the molecular formula C9H18OS3 and a molecular weight of 238.44 g/mol. Its IUPAC name is (E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene.

Molecular Properties

Compound Name(E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene
PubChem CID44814456
Molecular FormulaC9H18OS3
Molecular Weight238.44 g/mol
Exact Mass238.05
IUPAC Name(E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene
SMILESCCCSS/C=C/CS(=O)CCC
InChIInChI=1S/C9H18OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyMEFDUIXKJSVFJJ-FNORWQNLSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene?
The IUPAC name of (E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene (CID 44814456) is (E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene.
What is the SMILES notation for (E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene?
The canonical SMILES for (E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene is CCCSS/C=C/CS(=O)CCC.
What is the InChIKey of (E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene?
The InChIKey is MEFDUIXKJSVFJJ-FNORWQNLSA-N. The full InChI is InChI=1S/C9H18OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+.
What are the key properties of (E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene?
(E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene has a molecular weight of 238.44 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(propyldisulfanyl)-3-propylsulfinylprop-1-ene is sourced from PubChem (CID 44814456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).