6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine

C9H12O2S — CID 58446339

IUPAC6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
SMILESCc1sc(C)c2c1OCCCO2
InChIInChI=1S/C9H12O2S/c1-6-8-9(7(2)12-6)11-5-3-4-10-8/h3-5H2,1-2H3
InChIKeyYDALIOMIBLDNQH-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.53
Rot. Bonds

About 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine

6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine (PubChem CID 58446339) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
PubChem CID58446339
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
SMILESCc1sc(C)c2c1OCCCO2
InChIInChI=1S/C9H12O2S/c1-6-8-9(7(2)12-6)11-5-3-4-10-8/h3-5H2,1-2H3
InChIKeyYDALIOMIBLDNQH-UHFFFAOYSA-N
XLogP2.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The IUPAC name of 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine (CID 58446339) is 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine is Cc1sc(C)c2c1OCCCO2.
What is the InChIKey of 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The InChIKey is YDALIOMIBLDNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-6-8-9(7(2)12-6)11-5-3-4-10-8/h3-5H2,1-2H3.
What are the key properties of 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine has a molecular weight of 184.26 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 58446339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).