2,6,7-trithiabicyclo[2.2.1]heptane

C4H6S3 — CID 89429207

IUPAC2,6,7-trithiabicyclo[2.2.1]heptane
SMILESC1SC2SCC1S2
InChIInChI=1S/C4H6S3/c1-3-2-6-4(5-1)7-3/h3-4H,1-2H2
InChIKeyMBAZGZRUXAEEQV-UHFFFAOYSA-N
MW150.29 g/mol
LogP1.87
Rot. Bonds

About 2,6,7-trithiabicyclo[2.2.1]heptane

2,6,7-trithiabicyclo[2.2.1]heptane (PubChem CID 89429207) has the molecular formula C4H6S3 and a molecular weight of 150.29 g/mol. Its IUPAC name is 2,6,7-trithiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,6,7-trithiabicyclo[2.2.1]heptane
PubChem CID89429207
Molecular FormulaC4H6S3
Molecular Weight150.29 g/mol
Exact Mass149.96
IUPAC Name2,6,7-trithiabicyclo[2.2.1]heptane
SMILESC1SC2SCC1S2
InChIInChI=1S/C4H6S3/c1-3-2-6-4(5-1)7-3/h3-4H,1-2H2
InChIKeyMBAZGZRUXAEEQV-UHFFFAOYSA-N
XLogP1.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6,7-trithiabicyclo[2.2.1]heptane?
The IUPAC name of 2,6,7-trithiabicyclo[2.2.1]heptane (CID 89429207) is 2,6,7-trithiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2,6,7-trithiabicyclo[2.2.1]heptane?
The canonical SMILES for 2,6,7-trithiabicyclo[2.2.1]heptane is C1SC2SCC1S2.
What is the InChIKey of 2,6,7-trithiabicyclo[2.2.1]heptane?
The InChIKey is MBAZGZRUXAEEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6S3/c1-3-2-6-4(5-1)7-3/h3-4H,1-2H2.
What are the key properties of 2,6,7-trithiabicyclo[2.2.1]heptane?
2,6,7-trithiabicyclo[2.2.1]heptane has a molecular weight of 150.29 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trithiabicyclo[2.2.1]heptane is sourced from PubChem (CID 89429207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).