3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine

C8H11NS — CID 68703920

IUPAC3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine
SMILESC1=CCNC2CCSC2=C1
InChIInChI=1S/C8H11NS/c1-2-5-9-7-4-6-10-8(7)3-1/h1-3,7,9H,4-6H2
InChIKeyZCNHJEUFDGIEMT-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.54
Rot. Bonds

About 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine

3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine (PubChem CID 68703920) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine.

Molecular Properties

Compound Name3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine
PubChem CID68703920
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine
SMILESC1=CCNC2CCSC2=C1
InChIInChI=1S/C8H11NS/c1-2-5-9-7-4-6-10-8(7)3-1/h1-3,7,9H,4-6H2
InChIKeyZCNHJEUFDGIEMT-UHFFFAOYSA-N
XLogP1.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine?
The IUPAC name of 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine (CID 68703920) is 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine.
What is the SMILES notation for 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine?
The canonical SMILES for 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine is C1=CCNC2CCSC2=C1.
What is the InChIKey of 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine?
The InChIKey is ZCNHJEUFDGIEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-2-5-9-7-4-6-10-8(7)3-1/h1-3,7,9H,4-6H2.
What are the key properties of 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine?
3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine has a molecular weight of 153.25 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5-tetrahydro-2H-thieno[3,2-b]azepine is sourced from PubChem (CID 68703920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).