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

C9H12O3S — CID 58766154

IUPAC6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol
SMILESCc1sc(C)c2c1OCC(O)CO2
InChIInChI=1S/C9H12O3S/c1-5-8-9(6(2)13-5)12-4-7(10)3-11-8/h7,10H,3-4H2,1-2H3
InChIKeyWPGHMPNZXTXBFV-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.50
Rot. Bonds

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

6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol (PubChem CID 58766154) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol.

Molecular Properties

Compound Name6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol
PubChem CID58766154
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol
SMILESCc1sc(C)c2c1OCC(O)CO2
InChIInChI=1S/C9H12O3S/c1-5-8-9(6(2)13-5)12-4-7(10)3-11-8/h7,10H,3-4H2,1-2H3
InChIKeyWPGHMPNZXTXBFV-UHFFFAOYSA-N
XLogP1.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]dioxepin-3-ol?
The IUPAC name of 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol (CID 58766154) is 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol.
What is the SMILES notation for 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol?
The canonical SMILES for 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol is Cc1sc(C)c2c1OCC(O)CO2.
What is the InChIKey of 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol?
The InChIKey is WPGHMPNZXTXBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-5-8-9(6(2)13-5)12-4-7(10)3-11-8/h7,10H,3-4H2,1-2H3.
What are the key properties of 6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol?
6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol has a molecular weight of 200.26 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 4 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]dioxepin-3-ol is sourced from PubChem (CID 58766154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).