5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C30H38O2S — CID 118656628

IUPAC5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCC(C)c1cccc(C(C)C)c1-c1sc(-c2c(C(C)C)cccc2C(C)C)c2c1OCCO2
InChIInChI=1S/C30H38O2S/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-27-28(32-16-15-31-27)30(33-29)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-14,17-20H,15-16H2,1-8H3
InChIKeyMHSZZKSUXVQLKO-UHFFFAOYSA-N
MW462.70 g/mol
LogP9.35
Rot. Bonds6

About 5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 118656628) has the molecular formula C30H38O2S and a molecular weight of 462.70 g/mol. Its IUPAC name is 5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID118656628
Molecular FormulaC30H38O2S
Molecular Weight462.70 g/mol
Exact Mass462.26
IUPAC Name5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCC(C)c1cccc(C(C)C)c1-c1sc(-c2c(C(C)C)cccc2C(C)C)c2c1OCCO2
InChIInChI=1S/C30H38O2S/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-27-28(32-16-15-31-27)30(33-29)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-14,17-20H,15-16H2,1-8H3
InChIKeyMHSZZKSUXVQLKO-UHFFFAOYSA-N
XLogP9.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 118656628) is 5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is CC(C)c1cccc(C(C)C)c1-c1sc(-c2c(C(C)C)cccc2C(C)C)c2c1OCCO2.
What is the InChIKey of 5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is MHSZZKSUXVQLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O2S/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-27-28(32-16-15-31-27)30(33-29)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-14,17-20H,15-16H2,1-8H3.
What are the key properties of 5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 462.70 g/mol, XLogP of 9.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis[2,6-di(propan-2-yl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 118656628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).