4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C12H4S3 — CID 23522104

IUPAC4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESC#Cc1cc2sc3cc(C#C)sc3c2s1
InChIInChI=1S/C12H4S3/c1-3-7-5-9-11(13-7)12-10(15-9)6-8(4-2)14-12/h1-2,5-6H
InChIKeyITDBDPIGJKNUDU-UHFFFAOYSA-N
MW244.36 g/mol
LogP4.14
Rot. Bonds

About 4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 23522104) has the molecular formula C12H4S3 and a molecular weight of 244.36 g/mol. Its IUPAC name is 4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID23522104
Molecular FormulaC12H4S3
Molecular Weight244.36 g/mol
Exact Mass243.95
IUPAC Name4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESC#Cc1cc2sc3cc(C#C)sc3c2s1
InChIInChI=1S/C12H4S3/c1-3-7-5-9-11(13-7)12-10(15-9)6-8(4-2)14-12/h1-2,5-6H
InChIKeyITDBDPIGJKNUDU-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 23522104) is 4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is C#Cc1cc2sc3cc(C#C)sc3c2s1.
What is the InChIKey of 4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is ITDBDPIGJKNUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4S3/c1-3-7-5-9-11(13-7)12-10(15-9)6-8(4-2)14-12/h1-2,5-6H.
What are the key properties of 4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 244.36 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 23522104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).