6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C27H40F8O4S — CID 157274997

IUPAC6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCC(F)(F)CC(F)(F)CCCOCC1(COCCCC(F)(F)CC(F)(F)CC)COc2c(C)sc(C)c2OC1
InChIInChI=1S/C27H40F8O4S/c1-5-24(28,29)13-26(32,33)9-7-11-36-15-23(17-38-21-19(3)40-20(4)22(21)39-18-23)16-37-12-8-10-27(34,35)14-25(30,31)6-2/h5-18H2,1-4H3
InChIKeyAYZJZYZBRINTIT-UHFFFAOYSA-N
MW612.66 g/mol
LogP8.86
Rot. Bonds18

About 6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 157274997) has the molecular formula C27H40F8O4S and a molecular weight of 612.66 g/mol. Its IUPAC name is 6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID157274997
Molecular FormulaC27H40F8O4S
Molecular Weight612.66 g/mol
Exact Mass612.25
IUPAC Name6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCC(F)(F)CC(F)(F)CCCOCC1(COCCCC(F)(F)CC(F)(F)CC)COc2c(C)sc(C)c2OC1
InChIInChI=1S/C27H40F8O4S/c1-5-24(28,29)13-26(32,33)9-7-11-36-15-23(17-38-21-19(3)40-20(4)22(21)39-18-23)16-37-12-8-10-27(34,35)14-25(30,31)6-2/h5-18H2,1-4H3
InChIKeyAYZJZYZBRINTIT-UHFFFAOYSA-N
XLogP8.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dibutyl-8-methyl-6-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 123892429
3,3-Difluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 130182524
2,5-Dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene
CID 145344251
3,3-Difluoro-6,8-di(propan-2-yl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 145767323
3-(4,4,6,6,8,8,8-Heptafluorooctoxymethyl)-6,8-dimethyl-3-(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 158794557
6,8-Diethynyl-3,3-dioctyl-3,4-dihydro-2h-thieno[3,4-b][1,4]dioxepine
CID 101953024
Diethyl 3,3-bis(ethoxymethyl)-3,4-dihydro-2h-thieno[3,4-b][1,4]dioxepine
CID 134814573
2,5-Di(propan-2-yl)-3-propoxy-4-(3,3,3-trifluoropropoxy)thiophene
CID 159797613
3,3,6,8-Tetramethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 20726170
6,8-Dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 20789372
[3-(Heptanoyloxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methyl heptanoate
CID 57857289
2-[[3-[(1,3-Dihydroxy-2-methylpropan-2-yl)oxymethyl]-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methoxy]-2-methylpropane-1,3-diol
CID 57857290

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 157274997) is 6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCC(F)(F)CC(F)(F)CCCOCC1(COCCCC(F)(F)CC(F)(F)CC)COc2c(C)sc(C)c2OC1.
What is the InChIKey of 6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is AYZJZYZBRINTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F8O4S/c1-5-24(28,29)13-26(32,33)9-7-11-36-15-23(17-38-21-19(3)40-20(4)22(21)39-18-23)16-37-12-8-10-27(34,35)14-25(30,31)6-2/h5-18H2,1-4H3.
What are the key properties of 6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 612.66 g/mol, XLogP of 8.86, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3,3-bis(4,4,6,6-tetrafluorooctoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 157274997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).