3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine

C7H12O2S — CID 122672014

IUPAC3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine
SMILESC1COC2CSCC2CO1
InChIInChI=1S/C7H12O2S/c1-2-9-7-5-10-4-6(7)3-8-1/h6-7H,1-5H2
InChIKeySDSODDGPERUGAJ-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.76
Rot. Bonds

About 3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine

3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine (PubChem CID 122672014) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine.

Molecular Properties

Compound Name3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine
PubChem CID122672014
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine
SMILESC1COC2CSCC2CO1
InChIInChI=1S/C7H12O2S/c1-2-9-7-5-10-4-6(7)3-8-1/h6-7H,1-5H2
InChIKeySDSODDGPERUGAJ-UHFFFAOYSA-N
XLogP0.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine?
The IUPAC name of 3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine (CID 122672014) is 3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine.
What is the SMILES notation for 3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine?
The canonical SMILES for 3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine is C1COC2CSCC2CO1.
What is the InChIKey of 3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine?
The InChIKey is SDSODDGPERUGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-2-9-7-5-10-4-6(7)3-8-1/h6-7H,1-5H2.
What are the key properties of 3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine?
3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine has a molecular weight of 160.24 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5a,6,8,8a-hexahydro-2H-thieno[3,4-e][1,4]dioxepine is sourced from PubChem (CID 122672014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).