5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene

C12H8N2OS — CID 71816006

IUPAC5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
SMILESc1cc(-c2n[nH]c3c2Cc2sccc2-3)co1
InChIInChI=1S/C12H8N2OS/c1-3-15-6-7(1)11-9-5-10-8(2-4-16-10)12(9)14-13-11/h1-4,6H,5H2,(H,13,14)
InChIKeyPXDPBTNRNGQKMG-UHFFFAOYSA-N
MW228.28 g/mol
LogP3.30
Rot. Bonds1

About 5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene

5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene (PubChem CID 71816006) has the molecular formula C12H8N2OS and a molecular weight of 228.28 g/mol. Its IUPAC name is 5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene.

Molecular Properties

Compound Name5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
PubChem CID71816006
Molecular FormulaC12H8N2OS
Molecular Weight228.28 g/mol
Exact Mass228.04
IUPAC Name5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
SMILESc1cc(-c2n[nH]c3c2Cc2sccc2-3)co1
InChIInChI=1S/C12H8N2OS/c1-3-15-6-7(1)11-9-5-10-8(2-4-16-10)12(9)14-13-11/h1-4,6H,5H2,(H,13,14)
InChIKeyPXDPBTNRNGQKMG-UHFFFAOYSA-N
XLogP3.30
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The IUPAC name of 5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene (CID 71816006) is 5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene.
What is the SMILES notation for 5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The canonical SMILES for 5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene is c1cc(-c2n[nH]c3c2Cc2sccc2-3)co1.
What is the InChIKey of 5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The InChIKey is PXDPBTNRNGQKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2OS/c1-3-15-6-7(1)11-9-5-10-8(2-4-16-10)12(9)14-13-11/h1-4,6H,5H2,(H,13,14).
What are the key properties of 5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene has a molecular weight of 228.28 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-3-yl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene is sourced from PubChem (CID 71816006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).