2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine

C8H14OS — CID 118209686

IUPAC2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine
SMILESC1COCC2CCSC2C1
InChIInChI=1S/C8H14OS/c1-2-8-7(3-5-10-8)6-9-4-1/h7-8H,1-6H2
InChIKeyRSWPPYGVAVKODO-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.92
Rot. Bonds

About 2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine

2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine (PubChem CID 118209686) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine.

Molecular Properties

Compound Name2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine
PubChem CID118209686
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine
SMILESC1COCC2CCSC2C1
InChIInChI=1S/C8H14OS/c1-2-8-7(3-5-10-8)6-9-4-1/h7-8H,1-6H2
InChIKeyRSWPPYGVAVKODO-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,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine?
The IUPAC name of 2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine (CID 118209686) is 2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine.
What is the SMILES notation for 2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine?
The canonical SMILES for 2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine is C1COCC2CCSC2C1.
What is the InChIKey of 2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine?
The InChIKey is RSWPPYGVAVKODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-2-8-7(3-5-10-8)6-9-4-1/h7-8H,1-6H2.
What are the key properties of 2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine?
2,3,3a,4,6,7,8,8a-octahydrothieno[3,2-c]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,4,6,7,8,8a-octahydrothieno[3,2-c]oxepine is sourced from PubChem (CID 118209686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).