2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane

C15H22S3 — CID 134185934

IUPAC2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane
SMILESC1CC2SCC34CC(SC3C3CCCC3S4)C2C1
InChIInChI=1S/C15H22S3/c1-3-9-11(5-1)16-8-15-7-13(9)17-14(15)10-4-2-6-12(10)18-15/h9-14H,1-8H2
InChIKeySQWBYFUDBAINHV-UHFFFAOYSA-N
MW298.54 g/mol
LogP4.43
Rot. Bonds

About 2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane

2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane (PubChem CID 134185934) has the molecular formula C15H22S3 and a molecular weight of 298.54 g/mol. Its IUPAC name is 2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane.

Molecular Properties

Compound Name2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane
PubChem CID134185934
Molecular FormulaC15H22S3
Molecular Weight298.54 g/mol
Exact Mass298.09
IUPAC Name2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane
SMILESC1CC2SCC34CC(SC3C3CCCC3S4)C2C1
InChIInChI=1S/C15H22S3/c1-3-9-11(5-1)16-8-15-7-13(9)17-14(15)10-4-2-6-12(10)18-15/h9-14H,1-8H2
InChIKeySQWBYFUDBAINHV-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane?
The IUPAC name of 2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane (CID 134185934) is 2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane.
What is the SMILES notation for 2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane?
The canonical SMILES for 2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane is C1CC2SCC34CC(SC3C3CCCC3S4)C2C1.
What is the InChIKey of 2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane?
The InChIKey is SQWBYFUDBAINHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22S3/c1-3-9-11(5-1)16-8-15-7-13(9)17-14(15)10-4-2-6-12(10)18-15/h9-14H,1-8H2.
What are the key properties of 2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane?
2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane has a molecular weight of 298.54 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,16-trithiapentacyclo[8.7.1.01,8.03,7.011,15]octadecane is sourced from PubChem (CID 134185934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).