3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene

C11H14S — CID 67416153

IUPAC3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene
SMILESCc1scc2c1C1C(C2)C1(C)C
InChIInChI=1S/C11H14S/c1-6-9-7(5-12-6)4-8-10(9)11(8,2)3/h5,8,10H,4H2,1-3H3
InChIKeyCGFYVYYSXPYONP-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.35
Rot. Bonds

About 3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene

3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene (PubChem CID 67416153) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene.

Molecular Properties

Compound Name3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene
PubChem CID67416153
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene
SMILESCc1scc2c1C1C(C2)C1(C)C
InChIInChI=1S/C11H14S/c1-6-9-7(5-12-6)4-8-10(9)11(8,2)3/h5,8,10H,4H2,1-3H3
InChIKeyCGFYVYYSXPYONP-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene?
The IUPAC name of 3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene (CID 67416153) is 3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene.
What is the SMILES notation for 3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene?
The canonical SMILES for 3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene is Cc1scc2c1C1C(C2)C1(C)C.
What is the InChIKey of 3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene?
The InChIKey is CGFYVYYSXPYONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-6-9-7(5-12-6)4-8-10(9)11(8,2)3/h5,8,10H,4H2,1-3H3.
What are the key properties of 3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene?
3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene has a molecular weight of 178.30 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-diene is sourced from PubChem (CID 67416153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).