5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane

C15H18S3 — CID 142042375

IUPAC5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane
SMILESCC.S=c1cc(/C=C/C=C/C2=CC=CCC2)ss1
InChIInChI=1S/C13H12S3.C2H6/c14-13-10-12(15-16-13)9-5-4-8-11-6-2-1-3-7-11;1-2/h1-2,4-6,8-10H,3,7H2;1-2H3/b8-4+,9-5+;
InChIKeyRCWGEHIVIWOXAY-VYMJFYGFSA-N
MW294.51 g/mol
LogP6.41
Rot. Bonds3

About 5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane

5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane (PubChem CID 142042375) has the molecular formula C15H18S3 and a molecular weight of 294.51 g/mol. Its IUPAC name is 5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane.

Molecular Properties

Compound Name5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane
PubChem CID142042375
Molecular FormulaC15H18S3
Molecular Weight294.51 g/mol
Exact Mass294.06
IUPAC Name5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane
SMILESCC.S=c1cc(/C=C/C=C/C2=CC=CCC2)ss1
InChIInChI=1S/C13H12S3.C2H6/c14-13-10-12(15-16-13)9-5-4-8-11-6-2-1-3-7-11;1-2/h1-2,4-6,8-10H,3,7H2;1-2H3/b8-4+,9-5+;
InChIKeyRCWGEHIVIWOXAY-VYMJFYGFSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.51
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane?
The IUPAC name of 5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane (CID 142042375) is 5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane.
What is the SMILES notation for 5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane?
The canonical SMILES for 5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane is CC.S=c1cc(/C=C/C=C/C2=CC=CCC2)ss1.
What is the InChIKey of 5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane?
The InChIKey is RCWGEHIVIWOXAY-VYMJFYGFSA-N. The full InChI is InChI=1S/C13H12S3.C2H6/c14-13-10-12(15-16-13)9-5-4-8-11-6-2-1-3-7-11;1-2/h1-2,4-6,8-10H,3,7H2;1-2H3/b8-4+,9-5+;.
What are the key properties of 5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane?
5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane has a molecular weight of 294.51 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-4-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]dithiole-3-thione;ethane is sourced from PubChem (CID 142042375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).