1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide

C10H12N2OS — CID 3078489

IUPAC1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide
SMILESO=S1CC2Nc3ccccc3NC2C1
InChIInChI=1S/C10H12N2OS/c13-14-5-9-10(6-14)12-8-4-2-1-3-7(8)11-9/h1-4,9-12H,5-6H2
InChIKeyCVKQQGHRARURPG-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.02
Rot. Bonds

About 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide

1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide (PubChem CID 3078489) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide.

Molecular Properties

Compound Name1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide
PubChem CID3078489
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide
SMILESO=S1CC2Nc3ccccc3NC2C1
InChIInChI=1S/C10H12N2OS/c13-14-5-9-10(6-14)12-8-4-2-1-3-7(8)11-9/h1-4,9-12H,5-6H2
InChIKeyCVKQQGHRARURPG-UHFFFAOYSA-N
XLogP1.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide?
The IUPAC name of 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide (CID 3078489) is 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide.
What is the SMILES notation for 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide?
The canonical SMILES for 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide is O=S1CC2Nc3ccccc3NC2C1.
What is the InChIKey of 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide?
The InChIKey is CVKQQGHRARURPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c13-14-5-9-10(6-14)12-8-4-2-1-3-7(8)11-9/h1-4,9-12H,5-6H2.
What are the key properties of 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide?
1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide has a molecular weight of 208.29 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2-oxide is sourced from PubChem (CID 3078489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).