1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene

C12H18S3 — CID 56619360

IUPAC1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene
SMILESC=CCCC=CSSSC=CCCC=C
InChIInChI=1S/C12H18S3/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-4,9-12H,1-2,5-8H2
InChIKeyJNGMTIJIDIHTGJ-UHFFFAOYSA-N
MW258.48 g/mol
LogP5.98
Rot. Bonds10

About 1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene

1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene (PubChem CID 56619360) has the molecular formula C12H18S3 and a molecular weight of 258.48 g/mol. Its IUPAC name is 1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene.

Molecular Properties

Compound Name1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene
PubChem CID56619360
Molecular FormulaC12H18S3
Molecular Weight258.48 g/mol
Exact Mass258.06
IUPAC Name1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene
SMILESC=CCCC=CSSSC=CCCC=C
InChIInChI=1S/C12H18S3/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-4,9-12H,1-2,5-8H2
InChIKeyJNGMTIJIDIHTGJ-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.48
LogP ≤ 55.98
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-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene?
The IUPAC name of 1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene (CID 56619360) is 1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene.
What is the SMILES notation for 1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene?
The canonical SMILES for 1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene is C=CCCC=CSSSC=CCCC=C.
What is the InChIKey of 1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene?
The InChIKey is JNGMTIJIDIHTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S3/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-4,9-12H,1-2,5-8H2.
What are the key properties of 1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene?
1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene has a molecular weight of 258.48 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexa-1,5-dienyltrisulfanyl)hexa-1,5-diene is sourced from PubChem (CID 56619360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).