[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene

C12H14OS3 — CID 134183323

IUPAC[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene
SMILESC=CCSS/C=C/CS(=O)c1ccccc1
InChIInChI=1S/C12H14OS3/c1-2-9-14-15-10-6-11-16(13)12-7-4-3-5-8-12/h2-8,10H,1,9,11H2/b10-6+
InChIKeyFLAVGDCHKPRSED-UXBLZVDNSA-N
MW270.44 g/mol
LogP3.88
Rot. Bonds7

About [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene

[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene (PubChem CID 134183323) has the molecular formula C12H14OS3 and a molecular weight of 270.44 g/mol. Its IUPAC name is [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene.

Molecular Properties

Compound Name[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene
PubChem CID134183323
Molecular FormulaC12H14OS3
Molecular Weight270.44 g/mol
Exact Mass270.02
IUPAC Name[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene
SMILESC=CCSS/C=C/CS(=O)c1ccccc1
InChIInChI=1S/C12H14OS3/c1-2-9-14-15-10-6-11-16(13)12-7-4-3-5-8-12/h2-8,10H,1,9,11H2/b10-6+
InChIKeyFLAVGDCHKPRSED-UXBLZVDNSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.88
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 [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene?
The IUPAC name of [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene (CID 134183323) is [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene.
What is the SMILES notation for [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene?
The canonical SMILES for [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene is C=CCSS/C=C/CS(=O)c1ccccc1.
What is the InChIKey of [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene?
The InChIKey is FLAVGDCHKPRSED-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H14OS3/c1-2-9-14-15-10-6-11-16(13)12-7-4-3-5-8-12/h2-8,10H,1,9,11H2/b10-6+.
What are the key properties of [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene?
[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene has a molecular weight of 270.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene is sourced from PubChem (CID 134183323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).