2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene

C16H24S2 — CID 12565902

IUPAC2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene
SMILESC1CCCC2=C(CC1)SC1=C(CCCCCC1)S2
InChIInChI=1S/C16H24S2/c1-2-6-10-14-13(9-5-1)17-15-11-7-3-4-8-12-16(15)18-14/h1-12H2
InChIKeyIVXYFRJNIUIXSC-UHFFFAOYSA-N
MW280.50 g/mol
LogP6.60
Rot. Bonds

About 2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene

2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene (PubChem CID 12565902) has the molecular formula C16H24S2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene.

Molecular Properties

Compound Name2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene
PubChem CID12565902
Molecular FormulaC16H24S2
Molecular Weight280.50 g/mol
Exact Mass280.13
IUPAC Name2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene
SMILESC1CCCC2=C(CC1)SC1=C(CCCCCC1)S2
InChIInChI=1S/C16H24S2/c1-2-6-10-14-13(9-5-1)17-15-11-7-3-4-8-12-16(15)18-14/h1-12H2
InChIKeyIVXYFRJNIUIXSC-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene?
The IUPAC name of 2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene (CID 12565902) is 2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene.
What is the SMILES notation for 2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene?
The canonical SMILES for 2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene is C1CCCC2=C(CC1)SC1=C(CCCCCC1)S2.
What is the InChIKey of 2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene?
The InChIKey is IVXYFRJNIUIXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24S2/c1-2-6-10-14-13(9-5-1)17-15-11-7-3-4-8-12-16(15)18-14/h1-12H2.
What are the key properties of 2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene?
2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene has a molecular weight of 280.50 g/mol, XLogP of 6.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-dithiatricyclo[10.6.0.03,10]octadeca-1(12),3(10)-diene is sourced from PubChem (CID 12565902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).