7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene

C9H8S — CID 13266366

IUPAC7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene
SMILESC1=CC23C=CSC2(C=C1)C3
InChIInChI=1S/C9H8S/c1-2-4-9-7-8(9,3-1)5-6-10-9/h1-6H,7H2
InChIKeyXAUOENHUJAAAOC-UHFFFAOYSA-N
MW148.23 g/mol
LogP2.50
Rot. Bonds

About 7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene

7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene (PubChem CID 13266366) has the molecular formula C9H8S and a molecular weight of 148.23 g/mol. Its IUPAC name is 7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene.

Molecular Properties

Compound Name7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene
PubChem CID13266366
Molecular FormulaC9H8S
Molecular Weight148.23 g/mol
Exact Mass148.03
IUPAC Name7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene
SMILESC1=CC23C=CSC2(C=C1)C3
InChIInChI=1S/C9H8S/c1-2-4-9-7-8(9,3-1)5-6-10-9/h1-6H,7H2
InChIKeyXAUOENHUJAAAOC-UHFFFAOYSA-N
XLogP2.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene?
The IUPAC name of 7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene (CID 13266366) is 7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene.
What is the SMILES notation for 7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene?
The canonical SMILES for 7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene is C1=CC23C=CSC2(C=C1)C3.
What is the InChIKey of 7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene?
The InChIKey is XAUOENHUJAAAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8S/c1-2-4-9-7-8(9,3-1)5-6-10-9/h1-6H,7H2.
What are the key properties of 7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene?
7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene has a molecular weight of 148.23 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene is sourced from PubChem (CID 13266366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).