2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine

C8H14OS — CID 118209729

IUPAC2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine
SMILESC1CC2CCSC2CCO1
InChIInChI=1S/C8H14OS/c1-4-9-5-2-8-7(1)3-6-10-8/h7-8H,1-6H2
InChIKeyAXEQLQPLTZWULQ-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.92
Rot. Bonds

About 2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine

2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine (PubChem CID 118209729) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine.

Molecular Properties

Compound Name2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine
PubChem CID118209729
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine
SMILESC1CC2CCSC2CCO1
InChIInChI=1S/C8H14OS/c1-4-9-5-2-8-7(1)3-6-10-8/h7-8H,1-6H2
InChIKeyAXEQLQPLTZWULQ-UHFFFAOYSA-N
XLogP1.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine?
The IUPAC name of 2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine (CID 118209729) is 2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine.
What is the SMILES notation for 2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine?
The canonical SMILES for 2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine is C1CC2CCSC2CCO1.
What is the InChIKey of 2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine?
The InChIKey is AXEQLQPLTZWULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-4-9-5-2-8-7(1)3-6-10-8/h7-8H,1-6H2.
What are the key properties of 2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine?
2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine has a molecular weight of 158.27 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,7,8,8a-octahydrothieno[2,3-d]oxepine is sourced from PubChem (CID 118209729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).