10-thiatricyclo[5.2.1.02,6]deca-3,8-diene

C9H10S — CID 166732853

IUPAC10-thiatricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(S3)C2C1
InChIInChI=1S/C9H10S/c1-2-6-7(3-1)9-5-4-8(6)10-9/h1-2,4-9H,3H2
InChIKeyZBABBYKYRAYBKF-UHFFFAOYSA-N
MW150.25 g/mol
LogP2.23
Rot. Bonds

About 10-thiatricyclo[5.2.1.02,6]deca-3,8-diene

10-thiatricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 166732853) has the molecular formula C9H10S and a molecular weight of 150.25 g/mol. Its IUPAC name is 10-thiatricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name10-thiatricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID166732853
Molecular FormulaC9H10S
Molecular Weight150.25 g/mol
Exact Mass150.05
IUPAC Name10-thiatricyclo[5.2.1.02,6]deca-3,8-diene
SMILESC1=CC2C3C=CC(S3)C2C1
InChIInChI=1S/C9H10S/c1-2-6-7(3-1)9-5-4-8(6)10-9/h1-2,4-9H,3H2
InChIKeyZBABBYKYRAYBKF-UHFFFAOYSA-N
XLogP2.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-thiatricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of 10-thiatricyclo[5.2.1.02,6]deca-3,8-diene (CID 166732853) is 10-thiatricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for 10-thiatricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for 10-thiatricyclo[5.2.1.02,6]deca-3,8-diene is C1=CC2C3C=CC(S3)C2C1.
What is the InChIKey of 10-thiatricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is ZBABBYKYRAYBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S/c1-2-6-7(3-1)9-5-4-8(6)10-9/h1-2,4-9H,3H2.
What are the key properties of 10-thiatricyclo[5.2.1.02,6]deca-3,8-diene?
10-thiatricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 150.25 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thiatricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 166732853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).