3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C9H6Cl2N2OS — CID 12724236

IUPAC3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESClc1nc(Cl)c2c3c(sc2n1)COCC3
InChIInChI=1S/C9H6Cl2N2OS/c10-7-6-4-1-2-14-3-5(4)15-8(6)13-9(11)12-7/h1-3H2
InChIKeyHGHUCCFHQKMQEE-UHFFFAOYSA-N
MW261.13 g/mol
LogP3.07
Rot. Bonds

About 3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 12724236) has the molecular formula C9H6Cl2N2OS and a molecular weight of 261.13 g/mol. Its IUPAC name is 3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID12724236
Molecular FormulaC9H6Cl2N2OS
Molecular Weight261.13 g/mol
Exact Mass259.96
IUPAC Name3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESClc1nc(Cl)c2c3c(sc2n1)COCC3
InChIInChI=1S/C9H6Cl2N2OS/c10-7-6-4-1-2-14-3-5(4)15-8(6)13-9(11)12-7/h1-3H2
InChIKeyHGHUCCFHQKMQEE-UHFFFAOYSA-N
XLogP3.07
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of 3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 12724236) is 3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is Clc1nc(Cl)c2c3c(sc2n1)COCC3.
What is the InChIKey of 3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is HGHUCCFHQKMQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2OS/c10-7-6-4-1-2-14-3-5(4)15-8(6)13-9(11)12-7/h1-3H2.
What are the key properties of 3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 261.13 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 12724236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).