1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane

C9H18OS3 — CID 131751976

IUPAC1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane
SMILESC=CCS(=O)C(CC)SSCCC
InChIInChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyRXTXDUPUPZPPTO-UHFFFAOYSA-N
MW238.44 g/mol
LogP3.45
Rot. Bonds8

About 1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane

1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane (PubChem CID 131751976) has the molecular formula C9H18OS3 and a molecular weight of 238.44 g/mol. Its IUPAC name is 1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane.

Molecular Properties

Compound Name1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane
PubChem CID131751976
Molecular FormulaC9H18OS3
Molecular Weight238.44 g/mol
Exact Mass238.05
IUPAC Name1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane
SMILESC=CCS(=O)C(CC)SSCCC
InChIInChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyRXTXDUPUPZPPTO-UHFFFAOYSA-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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane?
The IUPAC name of 1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane (CID 131751976) is 1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane.
What is the SMILES notation for 1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane?
The canonical SMILES for 1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane is C=CCS(=O)C(CC)SSCCC.
What is the InChIKey of 1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane?
The InChIKey is RXTXDUPUPZPPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of 1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane?
1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane 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 1-prop-2-enylsulfinyl-1-(propyldisulfanyl)propane is sourced from PubChem (CID 131751976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).