(2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol

C22H28O2SSi — CID 101124009

IUPAC(2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol
SMILESC[Si](C)(C)C#CC[C@@H](Sc1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C22H28O2SSi/c1-26(2,3)16-10-15-22(25-20-13-8-5-9-14-20)21(23)18-24-17-19-11-6-4-7-12-19/h4-9,11-14,21-23H,15,17-18H2,1-3H3/t21-,22+/m0/s1
InChIKeyYBPCMCGFVWYQFG-FCHUYYIVSA-N
MW384.62 g/mol
LogP5.00
Rot. Bonds8

About (2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol

(2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol (PubChem CID 101124009) has the molecular formula C22H28O2SSi and a molecular weight of 384.62 g/mol. Its IUPAC name is (2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol.

Molecular Properties

Compound Name(2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol
PubChem CID101124009
Molecular FormulaC22H28O2SSi
Molecular Weight384.62 g/mol
Exact Mass384.16
IUPAC Name(2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol
SMILESC[Si](C)(C)C#CC[C@@H](Sc1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C22H28O2SSi/c1-26(2,3)16-10-15-22(25-20-13-8-5-9-14-20)21(23)18-24-17-19-11-6-4-7-12-19/h4-9,11-14,21-23H,15,17-18H2,1-3H3/t21-,22+/m0/s1
InChIKeyYBPCMCGFVWYQFG-FCHUYYIVSA-N
XLogP5.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-4-phenylmethoxy-2-phenylsulfanylbutane-1,3-diol
CID 11243648
(2R,3R)-1-phenylmethoxy-3-(phenylsulfanylmethyl)-5-trimethylsilylpent-4-yn-2-ol
CID 101124008
(2R,3R)-1-phenylmethoxy-4-phenylsulfanylbutane-2,3-diol
CID 11130512
1-phenylmethoxyhex-4-yn-2-ol
CID 14428391
(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
5-phenylmethoxy-1-trimethylsilylpent-1-yn-3-ol
CID 57078353
(1R,2R,3R)-1-[dimethyl(phenyl)silyl]-4-phenylmethoxybutane-1,2,3-triol
CID 134901122
(2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one
CID 11520084
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
4-[dimethyl(phenyl)silyl]-1-phenylmethoxybut-3-yn-2-ol
CID 10662769

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol?
The IUPAC name of (2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol (CID 101124009) is (2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol.
What is the SMILES notation for (2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol?
The canonical SMILES for (2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol is C[Si](C)(C)C#CC[C@@H](Sc1ccccc1)[C@@H](O)COCc1ccccc1.
What is the InChIKey of (2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol?
The InChIKey is YBPCMCGFVWYQFG-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H28O2SSi/c1-26(2,3)16-10-15-22(25-20-13-8-5-9-14-20)21(23)18-24-17-19-11-6-4-7-12-19/h4-9,11-14,21-23H,15,17-18H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of (2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol?
(2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol has a molecular weight of 384.62 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol is sourced from PubChem (CID 101124009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).