4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione

C13H20S3 — CID 23274435

IUPAC4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione
SMILESS=c1ssc2c1CCCCCCCCCC2
InChIInChI=1S/C13H20S3/c14-13-11-9-7-5-3-1-2-4-6-8-10-12(11)15-16-13/h1-10H2
InChIKeyKFPUMFIAEZRTJT-UHFFFAOYSA-N
MW272.50 g/mol
LogP5.76
Rot. Bonds

About 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione

4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione (PubChem CID 23274435) has the molecular formula C13H20S3 and a molecular weight of 272.50 g/mol. Its IUPAC name is 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione.

Molecular Properties

Compound Name4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione
PubChem CID23274435
Molecular FormulaC13H20S3
Molecular Weight272.50 g/mol
Exact Mass272.07
IUPAC Name4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione
SMILESS=c1ssc2c1CCCCCCCCCC2
InChIInChI=1S/C13H20S3/c14-13-11-9-7-5-3-1-2-4-6-8-10-12(11)15-16-13/h1-10H2
InChIKeyKFPUMFIAEZRTJT-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.50
LogP ≤ 55.76
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 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione?
The IUPAC name of 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione (CID 23274435) is 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione.
What is the SMILES notation for 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione?
The canonical SMILES for 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione is S=c1ssc2c1CCCCCCCCCC2.
What is the InChIKey of 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione?
The InChIKey is KFPUMFIAEZRTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S3/c14-13-11-9-7-5-3-1-2-4-6-8-10-12(11)15-16-13/h1-10H2.
What are the key properties of 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione?
4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione has a molecular weight of 272.50 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]dithiole-3-thione is sourced from PubChem (CID 23274435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).