1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane

C9H18OS3 — CID 14412549

IUPAC1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane
SMILESC/C=C/S(=O)C(CC)SSCCC
InChIInChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,8-9H,4,6-7H2,1-3H3/b8-5+
InChIKeyHIHJEOZFTWFLTC-VMPITWQZSA-N
MW238.44 g/mol
LogP3.80
Rot. Bonds7

About 1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane

1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane (PubChem CID 14412549) has the molecular formula C9H18OS3 and a molecular weight of 238.44 g/mol. Its IUPAC name is 1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane.

Molecular Properties

Compound Name1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane
PubChem CID14412549
Molecular FormulaC9H18OS3
Molecular Weight238.44 g/mol
Exact Mass238.05
IUPAC Name1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane
SMILESC/C=C/S(=O)C(CC)SSCCC
InChIInChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,8-9H,4,6-7H2,1-3H3/b8-5+
InChIKeyHIHJEOZFTWFLTC-VMPITWQZSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.44
LogP ≤ 53.80
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 1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane?
The IUPAC name of 1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane (CID 14412549) is 1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane.
What is the SMILES notation for 1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane?
The canonical SMILES for 1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane is C/C=C/S(=O)C(CC)SSCCC.
What is the InChIKey of 1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane?
The InChIKey is HIHJEOZFTWFLTC-VMPITWQZSA-N. The full InChI is InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,8-9H,4,6-7H2,1-3H3/b8-5+.
What are the key properties of 1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane?
1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane has a molecular weight of 238.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-prop-1-enyl]sulfinyl-1-(propyldisulfanyl)propane is sourced from PubChem (CID 14412549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).