[(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane

C27H39NO4S2Si — CID 50915696

IUPAC[(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H](CCS(=O)(=O)c1nc2ccccc2s1)[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H39NO4S2Si/c1-21(17-19-34(29,30)26-28-23-14-10-11-15-25(23)33-26)24(32-35(5,6)27(2,3)4)16-18-31-20-22-12-8-7-9-13-22/h7-15,21,24H,16-20H2,1-6H3/t21-,24-/m0/s1
InChIKeyDRSRQMFPIQYNOW-URXFXBBRSA-N
MW533.83 g/mol
LogP7.09
Rot. Bonds12

About [(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane

[(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 50915696) has the molecular formula C27H39NO4S2Si and a molecular weight of 533.83 g/mol. Its IUPAC name is [(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID50915696
Molecular FormulaC27H39NO4S2Si
Molecular Weight533.83 g/mol
Exact Mass533.21
IUPAC Name[(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H](CCS(=O)(=O)c1nc2ccccc2s1)[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H39NO4S2Si/c1-21(17-19-34(29,30)26-28-23-14-10-11-15-25(23)33-26)24(32-35(5,6)27(2,3)4)16-18-31-20-22-12-8-7-9-13-22/h7-15,21,24H,16-20H2,1-6H3/t21-,24-/m0/s1
InChIKeyDRSRQMFPIQYNOW-URXFXBBRSA-N
XLogP7.09
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.83
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal
CID 51041198
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
[(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 11060439
[(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 640706
(2S,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol
CID 139682000
(2S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,1,1-trifluoro-6-phenylmethoxyhexan-2-ol
CID 139682002
3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol
CID 46206407
[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
CID 11827319
[(E,4R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyl-9-phenylmethoxynon-2-enoxy]-tert-butyl-dimethylsilane
CID 11763772
(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal
CID 11081542
2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole
CID 102124095
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane (CID 50915696) is [(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane is C[C@@H](CCS(=O)(=O)c1nc2ccccc2s1)[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is DRSRQMFPIQYNOW-URXFXBBRSA-N. The full InChI is InChI=1S/C27H39NO4S2Si/c1-21(17-19-34(29,30)26-28-23-14-10-11-15-25(23)33-26)24(32-35(5,6)27(2,3)4)16-18-31-20-22-12-8-7-9-13-22/h7-15,21,24H,16-20H2,1-6H3/t21-,24-/m0/s1.
What are the key properties of [(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane?
[(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 533.83 g/mol, XLogP of 7.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 50915696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).