2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene

C13H18OS3 — CID 134183790

IUPAC2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene
SMILESC=CCSS/C=C/CS(=O)CC1=CCCC=C1
InChIInChI=1S/C13H18OS3/c1-2-9-15-16-10-6-11-17(14)12-13-7-4-3-5-8-13/h2,4,6-8,10H,1,3,5,9,11-12H2/b10-6+
InChIKeyPARJPZLZSQHXPR-UXBLZVDNSA-N
MW286.49 g/mol
LogP4.09
Rot. Bonds8

About 2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene

2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene (PubChem CID 134183790) has the molecular formula C13H18OS3 and a molecular weight of 286.49 g/mol. Its IUPAC name is 2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene
PubChem CID134183790
Molecular FormulaC13H18OS3
Molecular Weight286.49 g/mol
Exact Mass286.05
IUPAC Name2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene
SMILESC=CCSS/C=C/CS(=O)CC1=CCCC=C1
InChIInChI=1S/C13H18OS3/c1-2-9-15-16-10-6-11-17(14)12-13-7-4-3-5-8-13/h2,4,6-8,10H,1,3,5,9,11-12H2/b10-6+
InChIKeyPARJPZLZSQHXPR-UXBLZVDNSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 54.09
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 2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene?
The IUPAC name of 2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene (CID 134183790) is 2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene?
The canonical SMILES for 2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene is C=CCSS/C=C/CS(=O)CC1=CCCC=C1.
What is the InChIKey of 2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene?
The InChIKey is PARJPZLZSQHXPR-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H18OS3/c1-2-9-15-16-10-6-11-17(14)12-13-7-4-3-5-8-13/h2,4,6-8,10H,1,3,5,9,11-12H2/b10-6+.
What are the key properties of 2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene?
2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene has a molecular weight of 286.49 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene is sourced from PubChem (CID 134183790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).