3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene

C18H20S2 — CID 102180972

IUPAC3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene
SMILESC1=CC2=C(C=CC1)CSCC1=C(C=CCC=C1)CSC2
InChIInChI=1S/C18H20S2/c1-3-7-15-11-19-13-17-9-5-2-6-10-18(17)14-20-12-16(15)8-4-1/h3-10H,1-2,11-14H2
InChIKeyUJUDRFXVUVLFIM-UHFFFAOYSA-N
MW300.49 g/mol
LogP5.09
Rot. Bonds

About 3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene

3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene (PubChem CID 102180972) has the molecular formula C18H20S2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene.

Molecular Properties

Compound Name3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene
PubChem CID102180972
Molecular FormulaC18H20S2
Molecular Weight300.49 g/mol
Exact Mass300.10
IUPAC Name3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene
SMILESC1=CC2=C(C=CC1)CSCC1=C(C=CCC=C1)CSC2
InChIInChI=1S/C18H20S2/c1-3-7-15-11-19-13-17-9-5-2-6-10-18(17)14-20-12-16(15)8-4-1/h3-10H,1-2,11-14H2
InChIKeyUJUDRFXVUVLFIM-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene?
The IUPAC name of 3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene (CID 102180972) is 3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene.
What is the SMILES notation for 3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene?
The canonical SMILES for 3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene is C1=CC2=C(C=CC1)CSCC1=C(C=CCC=C1)CSC2.
What is the InChIKey of 3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene?
The InChIKey is UJUDRFXVUVLFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20S2/c1-3-7-15-11-19-13-17-9-5-2-6-10-18(17)14-20-12-16(15)8-4-1/h3-10H,1-2,11-14H2.
What are the key properties of 3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene?
3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene has a molecular weight of 300.49 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dithiatricyclo[13.5.0.05,11]icosa-1(15),5(11),6,9,16,19-hexaene is sourced from PubChem (CID 102180972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).