5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine

C12H20O2S — CID 155459613

IUPAC5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine
SMILESCCC1C=CC2OCCOC2C(CC)S1
InChIInChI=1S/C12H20O2S/c1-3-9-5-6-10-12(11(4-2)15-9)14-8-7-13-10/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyBCDGRVKECCOPJB-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.63
Rot. Bonds2

About 5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine

5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine (PubChem CID 155459613) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine
PubChem CID155459613
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine
SMILESCCC1C=CC2OCCOC2C(CC)S1
InChIInChI=1S/C12H20O2S/c1-3-9-5-6-10-12(11(4-2)15-9)14-8-7-13-10/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyBCDGRVKECCOPJB-UHFFFAOYSA-N
XLogP2.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine?
The IUPAC name of 5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine (CID 155459613) is 5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine.
What is the SMILES notation for 5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine?
The canonical SMILES for 5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine is CCC1C=CC2OCCOC2C(CC)S1.
What is the InChIKey of 5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine?
The InChIKey is BCDGRVKECCOPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-3-9-5-6-10-12(11(4-2)15-9)14-8-7-13-10/h5-6,9-12H,3-4,7-8H2,1-2H3.
What are the key properties of 5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine?
5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine has a molecular weight of 228.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diethyl-2,3,4a,5,7,9a-hexahydrothiepino[3,4-b][1,4]dioxine is sourced from PubChem (CID 155459613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).