4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene

C10H12N2OS — CID 70908071

IUPAC4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
SMILESCCc1cn2c3c(sc2n1)COCC3
InChIInChI=1S/C10H12N2OS/c1-2-7-5-12-8-3-4-13-6-9(8)14-10(12)11-7/h5H,2-4,6H2,1H3
InChIKeyDUDJTOPQNOVWEN-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.03
Rot. Bonds1

About 4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene

4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene (PubChem CID 70908071) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene.

Molecular Properties

Compound Name4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
PubChem CID70908071
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
SMILESCCc1cn2c3c(sc2n1)COCC3
InChIInChI=1S/C10H12N2OS/c1-2-7-5-12-8-3-4-13-6-9(8)14-10(12)11-7/h5H,2-4,6H2,1H3
InChIKeyDUDJTOPQNOVWEN-UHFFFAOYSA-N
XLogP2.03
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The IUPAC name of 4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene (CID 70908071) is 4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene.
What is the SMILES notation for 4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The canonical SMILES for 4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene is CCc1cn2c3c(sc2n1)COCC3.
What is the InChIKey of 4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
The InChIKey is DUDJTOPQNOVWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-2-7-5-12-8-3-4-13-6-9(8)14-10(12)11-7/h5H,2-4,6H2,1H3.
What are the key properties of 4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene?
4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene has a molecular weight of 208.29 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene is sourced from PubChem (CID 70908071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).