tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium

C22H39B2NO6S — CID 174107616

IUPACtert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](c1ccco1)C(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H39B2NO6S/c1-18(2,3)32(26)25-16(15-13-12-14-27-15)17(23-28-19(4,5)20(6,7)29-23)24-30-21(8,9)22(10,11)31-24/h12-14,16-17,25H,1-11H3/t16-,32?/m1/s1
InChIKeyXFRWGSOAMPMLNP-FCBBPLNGSA-N
MW467.25 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium

tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium (PubChem CID 174107616) has the molecular formula C22H39B2NO6S and a molecular weight of 467.25 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium
PubChem CID174107616
Molecular FormulaC22H39B2NO6S
Molecular Weight467.25 g/mol
Exact Mass467.27
IUPAC Nametert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](c1ccco1)C(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H39B2NO6S/c1-18(2,3)32(26)25-16(15-13-12-14-27-15)17(23-28-19(4,5)20(6,7)29-23)24-30-21(8,9)22(10,11)31-24/h12-14,16-17,25H,1-11H3/t16-,32?/m1/s1
InChIKeyXFRWGSOAMPMLNP-FCBBPLNGSA-N
XLogP4.47
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.25
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium (CID 174107616) is tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@H](c1ccco1)C(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium?
The InChIKey is XFRWGSOAMPMLNP-FCBBPLNGSA-N. The full InChI is InChI=1S/C22H39B2NO6S/c1-18(2,3)32(26)25-16(15-13-12-14-27-15)17(23-28-19(4,5)20(6,7)29-23)24-30-21(8,9)22(10,11)31-24/h12-14,16-17,25H,1-11H3/t16-,32?/m1/s1.
What are the key properties of tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium has a molecular weight of 467.25 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-1-(furan-2-yl)-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]amino]-oxidosulfanium is sourced from PubChem (CID 174107616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).