8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione

C24H29F2NOSSi — CID 156645856

IUPAC8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione
SMILESCC(C)(C)[Si](OCC12CC(F)CN1C(=S)C(F)C2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29F2NOSSi/c1-23(2,3)30(19-10-6-4-7-11-19,20-12-8-5-9-13-20)28-17-24-14-18(25)16-27(24)22(29)21(26)15-24/h4-13,18,21H,14-17H2,1-3H3
InChIKeyGDXRKAQCCZELDK-UHFFFAOYSA-N
MW445.65 g/mol
LogP4.41
Rot. Bonds5

About 8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione

8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione (PubChem CID 156645856) has the molecular formula C24H29F2NOSSi and a molecular weight of 445.65 g/mol. Its IUPAC name is 8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione.

Molecular Properties

Compound Name8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione
PubChem CID156645856
Molecular FormulaC24H29F2NOSSi
Molecular Weight445.65 g/mol
Exact Mass445.17
IUPAC Name8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione
SMILESCC(C)(C)[Si](OCC12CC(F)CN1C(=S)C(F)C2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29F2NOSSi/c1-23(2,3)30(19-10-6-4-7-11-19,20-12-8-5-9-13-20)28-17-24-14-18(25)16-27(24)22(29)21(26)15-24/h4-13,18,21H,14-17H2,1-3H3
InChIKeyGDXRKAQCCZELDK-UHFFFAOYSA-N
XLogP4.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,7AR)-7a-(((tert-butyldiphenylsilyl)oxy)methyl)-2-fluorohexahydro-1H-pyrrolizine
CID 155630293
tert-butyl-[(2,6-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methoxy]-diphenylsilane
CID 156645446
Tert-butyl-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-diphenylsilane
CID 164521674
tert-butyl-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane
CID 166452547
tert-butyl-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane
CID 169041327
tert-butyl-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-diphenylsilane
CID 169315284
tert-butyl-[[(6S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-diphenylsilane
CID 169315623
tert-butyl-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-diphenylsilane
CID 170945725
tert-butyl-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-diphenylsilane
CID 171568011
tert-butyl-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-diphenylsilane
CID 171568174
tert-butyl-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-diphenylsilane
CID 171812047
tert-butyl-[[(6E)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-diphenylsilane
CID 171812054

Frequently Asked Questions

What is the IUPAC name of 8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione?
The IUPAC name of 8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione (CID 156645856) is 8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione.
What is the SMILES notation for 8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione?
The canonical SMILES for 8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione is CC(C)(C)[Si](OCC12CC(F)CN1C(=S)C(F)C2)(c1ccccc1)c1ccccc1.
What is the InChIKey of 8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione?
The InChIKey is GDXRKAQCCZELDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2NOSSi/c1-23(2,3)30(19-10-6-4-7-11-19,20-12-8-5-9-13-20)28-17-24-14-18(25)16-27(24)22(29)21(26)15-24/h4-13,18,21H,14-17H2,1-3H3.
What are the key properties of 8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione?
8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione has a molecular weight of 445.65 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-difluoro-2,5,6,7-tetrahydro-1H-pyrrolizine-3-thione is sourced from PubChem (CID 156645856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).