16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione

C16H26S3 — CID 23275269

IUPAC16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione
SMILESS=c1ssc2c1CCCCCCCCCCCCC2
InChIInChI=1S/C16H26S3/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(14)18-19-16/h1-13H2
InChIKeyUWZZFAAERAPWGU-UHFFFAOYSA-N
MW314.59 g/mol
LogP6.93
Rot. Bonds

About 16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione

16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione (PubChem CID 23275269) has the molecular formula C16H26S3 and a molecular weight of 314.59 g/mol. Its IUPAC name is 16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione.

Molecular Properties

Compound Name16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione
PubChem CID23275269
Molecular FormulaC16H26S3
Molecular Weight314.59 g/mol
Exact Mass314.12
IUPAC Name16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione
SMILESS=c1ssc2c1CCCCCCCCCCCCC2
InChIInChI=1S/C16H26S3/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(14)18-19-16/h1-13H2
InChIKeyUWZZFAAERAPWGU-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.59
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione?
The IUPAC name of 16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione (CID 23275269) is 16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione.
What is the SMILES notation for 16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione?
The canonical SMILES for 16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione is S=c1ssc2c1CCCCCCCCCCCCC2.
What is the InChIKey of 16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione?
The InChIKey is UWZZFAAERAPWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S3/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(14)18-19-16/h1-13H2.
What are the key properties of 16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione?
16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione has a molecular weight of 314.59 g/mol, XLogP of 6.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dithiabicyclo[13.3.0]octadec-1(15)-ene-18-thione is sourced from PubChem (CID 23275269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).