5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione

C27H39NO5SSi — CID 139673117

IUPAC5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione
SMILESCOc1ccc(COC2C(=S)NC(CO[Si](C)(C)C(C)(C)C)C2OCc2ccccc2OC)cc1
InChIInChI=1S/C27H39NO5SSi/c1-27(2,3)35(6,7)33-18-22-24(32-17-20-10-8-9-11-23(20)30-5)25(26(34)28-22)31-16-19-12-14-21(29-4)15-13-19/h8-15,22,24-25H,16-18H2,1-7H3,(H,28,34)
InChIKeyUQJHAGISOBVYOY-UHFFFAOYSA-N
MW517.76 g/mol
LogP5.50
Rot. Bonds11

About 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione

5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione (PubChem CID 139673117) has the molecular formula C27H39NO5SSi and a molecular weight of 517.76 g/mol. Its IUPAC name is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione.

Molecular Properties

Compound Name5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione
PubChem CID139673117
Molecular FormulaC27H39NO5SSi
Molecular Weight517.76 g/mol
Exact Mass517.23
IUPAC Name5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione
SMILESCOc1ccc(COC2C(=S)NC(CO[Si](C)(C)C(C)(C)C)C2OCc2ccccc2OC)cc1
InChIInChI=1S/C27H39NO5SSi/c1-27(2,3)35(6,7)33-18-22-24(32-17-20-10-8-9-11-23(20)30-5)25(26(34)28-22)31-16-19-12-14-21(29-4)15-13-19/h8-15,22,24-25H,16-18H2,1-7H3,(H,28,34)
InChIKeyUQJHAGISOBVYOY-UHFFFAOYSA-N
XLogP5.50
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl-[[(2S,3S,4R,5R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodo-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy]-dimethylsilane
CID 117071244
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
[(3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-tris[(4-methoxyphenyl)methoxy]oxan-2-yl] 2,2,2-trichloroethanimidate
CID 46237907
[(2S,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 99772740
tert-butyl-[[(3S,4S)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
CID 158326767
(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one
CID 67817959
[(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate
CID 11285500
[(2R,3R,6Z,9R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-9-yl]methanol
CID 24812879
(2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-2-phenylmethoxycyclooctan-1-one
CID 10602885
tert-butyl-[[10,15,20,25,30,35-hexakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,38,40,42,44,46,48-heptamethoxy-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]-dimethylsilane
CID 14376888
(3R,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-ol
CID 58292429

Frequently Asked Questions

What is the IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione?
The IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione (CID 139673117) is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione.
What is the SMILES notation for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione?
The canonical SMILES for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione is COc1ccc(COC2C(=S)NC(CO[Si](C)(C)C(C)(C)C)C2OCc2ccccc2OC)cc1.
What is the InChIKey of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione?
The InChIKey is UQJHAGISOBVYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5SSi/c1-27(2,3)35(6,7)33-18-22-24(32-17-20-10-8-9-11-23(20)30-5)25(26(34)28-22)31-16-19-12-14-21(29-4)15-13-19/h8-15,22,24-25H,16-18H2,1-7H3,(H,28,34).
What are the key properties of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione?
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione has a molecular weight of 517.76 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxy]pyrrolidine-2-thione is sourced from PubChem (CID 139673117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).