3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C22H25F5O2S — CID 123892429

IUPAC3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCC1(CCCC)COc2c(C)sc(-c3c(F)c(F)c(F)c(F)c3F)c2OC1
InChIInChI=1S/C22H25F5O2S/c1-4-6-8-22(9-7-5-2)10-28-19-12(3)30-21(20(19)29-11-22)13-14(23)16(25)18(27)17(26)15(13)24/h4-11H2,1-3H3
InChIKeySXHPDZCMPPIHCQ-UHFFFAOYSA-N
MW448.50 g/mol
LogP7.56
Rot. Bonds7

About 3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 123892429) has the molecular formula C22H25F5O2S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID123892429
Molecular FormulaC22H25F5O2S
Molecular Weight448.50 g/mol
Exact Mass448.15
IUPAC Name3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCC1(CCCC)COc2c(C)sc(-c3c(F)c(F)c(F)c(F)c3F)c2OC1
InChIInChI=1S/C22H25F5O2S/c1-4-6-8-22(9-7-5-2)10-28-19-12(3)30-21(20(19)29-11-22)13-14(23)16(25)18(27)17(26)15(13)24/h4-11H2,1-3H3
InChIKeySXHPDZCMPPIHCQ-UHFFFAOYSA-N
XLogP7.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 123892429) is 3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCCC1(CCCC)COc2c(C)sc(-c3c(F)c(F)c(F)c(F)c3F)c2OC1.
What is the InChIKey of 3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is SXHPDZCMPPIHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5O2S/c1-4-6-8-22(9-7-5-2)10-28-19-12(3)30-21(20(19)29-11-22)13-14(23)16(25)18(27)17(26)15(13)24/h4-11H2,1-3H3.
What are the key properties of 3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 448.50 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 123892429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).