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

C13H16OS3 — CID 44580572

IUPAC[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethylbenzene
SMILESC=CCSS/C=C/CS(=O)Cc1ccccc1
InChIInChI=1S/C13H16OS3/c1-2-9-15-16-10-6-11-17(14)12-13-7-4-3-5-8-13/h2-8,10H,1,9,11-12H2/b10-6+
InChIKeyNZWIGPOPFHIAFK-UXBLZVDNSA-N
MW284.47 g/mol
LogP4.02
Rot. Bonds8

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

[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethylbenzene (PubChem CID 44580572) has the molecular formula C13H16OS3 and a molecular weight of 284.47 g/mol. Its IUPAC name is [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethylbenzene.

Molecular Properties

Compound Name[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethylbenzene
PubChem CID44580572
Molecular FormulaC13H16OS3
Molecular Weight284.47 g/mol
Exact Mass284.04
IUPAC Name[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethylbenzene
SMILESC=CCSS/C=C/CS(=O)Cc1ccccc1
InChIInChI=1S/C13H16OS3/c1-2-9-15-16-10-6-11-17(14)12-13-7-4-3-5-8-13/h2-8,10H,1,9,11-12H2/b10-6+
InChIKeyNZWIGPOPFHIAFK-UXBLZVDNSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 54.02
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]sulfinylmethylbenzene?
The IUPAC name of [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethylbenzene (CID 44580572) is [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethylbenzene.
What is the SMILES notation for [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethylbenzene?
The canonical SMILES for [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethylbenzene is C=CCSS/C=C/CS(=O)Cc1ccccc1.
What is the InChIKey of [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethylbenzene?
The InChIKey is NZWIGPOPFHIAFK-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H16OS3/c1-2-9-15-16-10-6-11-17(14)12-13-7-4-3-5-8-13/h2-8,10H,1,9,11-12H2/b10-6+.
What are the key properties of [(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethylbenzene?
[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethylbenzene has a molecular weight of 284.47 g/mol, XLogP of 4.02, 8 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]sulfinylmethylbenzene is sourced from PubChem (CID 44580572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).