3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene

C13H8S2 — CID 129214831

IUPAC3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene
SMILESC1=Cc2c(c3sccc3c3cscc23)C1
InChIInChI=1S/C13H8S2/c1-2-8-9(3-1)13-10(4-5-15-13)12-7-14-6-11(8)12/h1-2,4-7H,3H2
InChIKeyZGXXMEXKTHLGIG-UHFFFAOYSA-N
MW228.34 g/mol
LogP4.69
Rot. Bonds

About 3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene

3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene (PubChem CID 129214831) has the molecular formula C13H8S2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene.

Molecular Properties

Compound Name3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene
PubChem CID129214831
Molecular FormulaC13H8S2
Molecular Weight228.34 g/mol
Exact Mass228.01
IUPAC Name3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene
SMILESC1=Cc2c(c3sccc3c3cscc23)C1
InChIInChI=1S/C13H8S2/c1-2-8-9(3-1)13-10(4-5-15-13)12-7-14-6-11(8)12/h1-2,4-7H,3H2
InChIKeyZGXXMEXKTHLGIG-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene?
The IUPAC name of 3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene (CID 129214831) is 3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene.
What is the SMILES notation for 3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene?
The canonical SMILES for 3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene is C1=Cc2c(c3sccc3c3cscc23)C1.
What is the InChIKey of 3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene?
The InChIKey is ZGXXMEXKTHLGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8S2/c1-2-8-9(3-1)13-10(4-5-15-13)12-7-14-6-11(8)12/h1-2,4-7H,3H2.
What are the key properties of 3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene?
3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene has a molecular weight of 228.34 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene is sourced from PubChem (CID 129214831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).