3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C15H24O2S — CID 129037951

IUPAC3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCC(C)c1sc(C(C)C)c2c1OCC(C)(C)CO2
InChIInChI=1S/C15H24O2S/c1-9(2)13-11-12(14(18-13)10(3)4)17-8-15(5,6)7-16-11/h9-10H,7-8H2,1-6H3
InChIKeyIDLYMLRBRYKWKQ-UHFFFAOYSA-N
MW268.42 g/mol
LogP4.79
Rot. Bonds2

About 3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 129037951) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID129037951
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCC(C)c1sc(C(C)C)c2c1OCC(C)(C)CO2
InChIInChI=1S/C15H24O2S/c1-9(2)13-11-12(14(18-13)10(3)4)17-8-15(5,6)7-16-11/h9-10H,7-8H2,1-6H3
InChIKeyIDLYMLRBRYKWKQ-UHFFFAOYSA-N
XLogP4.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 129037951) is 3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CC(C)c1sc(C(C)C)c2c1OCC(C)(C)CO2.
What is the InChIKey of 3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is IDLYMLRBRYKWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-9(2)13-11-12(14(18-13)10(3)4)17-8-15(5,6)7-16-11/h9-10H,7-8H2,1-6H3.
What are the key properties of 3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 268.42 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 129037951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).