[3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane

C24H31F5O2SSi — CID 102130594

IUPAC[3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane
SMILESCCCCC1(CCCC)COc2c(-c3c(F)c(F)c(F)c(F)c3F)sc([Si](C)(C)C)c2OC1
InChIInChI=1S/C24H31F5O2SSi/c1-6-8-10-24(11-9-7-2)12-30-20-21(31-13-24)23(33(3,4)5)32-22(20)14-15(25)17(27)19(29)18(28)16(14)26/h6-13H2,1-5H3
InChIKeyUDLNOOHLYYVDGW-UHFFFAOYSA-N
MW506.65 g/mol
LogP7.79
Rot. Bonds8

About [3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane

[3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane (PubChem CID 102130594) has the molecular formula C24H31F5O2SSi and a molecular weight of 506.65 g/mol. Its IUPAC name is [3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane.

Molecular Properties

Compound Name[3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane
PubChem CID102130594
Molecular FormulaC24H31F5O2SSi
Molecular Weight506.65 g/mol
Exact Mass506.17
IUPAC Name[3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane
SMILESCCCCC1(CCCC)COc2c(-c3c(F)c(F)c(F)c(F)c3F)sc([Si](C)(C)C)c2OC1
InChIInChI=1S/C24H31F5O2SSi/c1-6-8-10-24(11-9-7-2)12-30-20-21(31-13-24)23(33(3,4)5)32-22(20)14-15(25)17(27)19(29)18(28)16(14)26/h6-13H2,1-5H3
InChIKeyUDLNOOHLYYVDGW-UHFFFAOYSA-N
XLogP7.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 57.79
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane?
The IUPAC name of [3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane (CID 102130594) is [3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane.
What is the SMILES notation for [3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane?
The canonical SMILES for [3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane is CCCCC1(CCCC)COc2c(-c3c(F)c(F)c(F)c(F)c3F)sc([Si](C)(C)C)c2OC1.
What is the InChIKey of [3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane?
The InChIKey is UDLNOOHLYYVDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F5O2SSi/c1-6-8-10-24(11-9-7-2)12-30-20-21(31-13-24)23(33(3,4)5)32-22(20)14-15(25)17(27)19(29)18(28)16(14)26/h6-13H2,1-5H3.
What are the key properties of [3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane?
[3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane has a molecular weight of 506.65 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dibutyl-8-(2,3,4,5,6-pentafluorophenyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]-trimethylsilane is sourced from PubChem (CID 102130594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).