4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene

C12H17NS — CID 178045975

IUPAC4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene
SMILESCCc1cc2c(s1)C1CCN(CC1)C2
InChIInChI=1S/C12H17NS/c1-2-11-7-10-8-13-5-3-9(4-6-13)12(10)14-11/h7,9H,2-6,8H2,1H3
InChIKeyNHWJDQXWWIFCFR-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.00
Rot. Bonds1

About 4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene

4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene (PubChem CID 178045975) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene.

Molecular Properties

Compound Name4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene
PubChem CID178045975
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene
SMILESCCc1cc2c(s1)C1CCN(CC1)C2
InChIInChI=1S/C12H17NS/c1-2-11-7-10-8-13-5-3-9(4-6-13)12(10)14-11/h7,9H,2-6,8H2,1H3
InChIKeyNHWJDQXWWIFCFR-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene?
The IUPAC name of 4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene (CID 178045975) is 4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene.
What is the SMILES notation for 4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene?
The canonical SMILES for 4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene is CCc1cc2c(s1)C1CCN(CC1)C2.
What is the InChIKey of 4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene?
The InChIKey is NHWJDQXWWIFCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-2-11-7-10-8-13-5-3-9(4-6-13)12(10)14-11/h7,9H,2-6,8H2,1H3.
What are the key properties of 4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene?
4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene has a molecular weight of 207.34 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-thia-8-azatricyclo[6.2.2.02,6]dodeca-2(6),4-diene is sourced from PubChem (CID 178045975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).